N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

C76H96Cl2N10O16S2 — CID 160566287

About N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide

N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (PubChem CID 160566287) has the molecular formula C76H96Cl2N10O16S2 and a molecular weight of 1540.70 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• PubChem CID: 160566287
• Molecular Formula: C76H96Cl2N10O16S2
• Molecular Weight: 1540.70 g/mol
• Exact Mass: 1538.58
• IUPAC Name: N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide
• SMILES: COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)[C@@H](O)[C@H](O)C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)[C@H](O)[C@@H](O)C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/2C38H48ClN5O8S/c2*1-22-14-31(45)33(46)34(50-3)27-10-7-25(27)17-44-20-38(13-5-6-23-15-26(39)9-11-29(23)38)21-52-32-12-8-24(16-30(32)44)35(47)41-53(49,19-22)42-36(48)28-18-43(2)40-37(28)51-4/h2*8-9,11-12,15-16,18,22,25,27,31,33-34,45-46H,5-7,10,13-14,17,19-21H2,1-4H3,(H,41,42,47,48,49)/t22-,25-,27+,31+,33-,34+,38-,53?;22-,25-,27+,31-,33+,34+,38-,53?/m00/s1
• InChIKey: QZYVHFDYQGLDAK-MMSVBVIXSA-N
• XLogP: 8.62
• TPSA: 329.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1540.70
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide (CID 160566287) is N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)[C@@H](O)[C@H](O)C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.COc1nn(C)cc1C(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)[C@H](O)[C@@H](O)C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

The InChIKey is QZYVHFDYQGLDAK-MMSVBVIXSA-N. The full InChI is InChI=1S/2C38H48ClN5O8S/c2*1-22-14-31(45)33(46)34(50-3)27-10-7-25(27)17-44-20-38(13-5-6-23-15-26(39)9-11-29(23)38)21-52-32-12-8-24(16-30(32)44)35(47)41-53(49,19-22)42-36(48)28-18-43(2)40-37(28)51-4/h2*8-9,11-12,15-16,18,22,25,27,31,33-34,45-46H,5-7,10,13-14,17,19-21H2,1-4H3,(H,41,42,47,48,49)/t22-,25-,27+,31+,33-,34+,38-,53?;22-,25-,27+,31-,33+,34+,38-,53?/m00/s1.

What are the key properties of N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide?

N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide has a molecular weight of 1540.70 g/mol, XLogP of 8.62, 8 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'R,8'R,9'S,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide;N-[(3'R,4S,6'R,7'R,8'S,9'R,11'S)-7-chloro-8',9'-dihydroxy-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-13'-yl]-3-methoxy-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 160566287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).