N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide

C38H42ClN5O6S — CID 154977149

About N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 154977149) has the molecular formula C38H42ClN5O6S and a molecular weight of 732.30 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide
• PubChem CID: 154977149
• Molecular Formula: C38H42ClN5O6S
• Molecular Weight: 732.30 g/mol
• Exact Mass: 731.25
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide
• SMILES: COc1ncc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@]3(CCCc5cc(Cl)ccc53)CO4)C[C@]34CC3[C@H]4[C@@H](OC)/C=C/C[C@H](C)C2)cn1
• InChI: InChI=1S/C38H42ClN5O6S/c1-23-6-4-8-32(48-2)33-29-16-38(29,33)21-44-20-37(13-5-7-24-14-27(39)10-11-28(24)37)22-50-31-12-9-25(15-30(31)44)34(45)42-51(47,19-23)43-35(46)26-17-40-36(49-3)41-18-26/h4,8-12,14-15,17-18,23,29,32-33H,5-7,13,16,19-22H2,1-3H3,(H,42,43,45,46,47)/b8-4+/t23-,29?,32-,33-,37-,38+,51?/m0/s1
• InChIKey: DJRQZAPZIZTHNQ-IZPXQGLLSA-N
• XLogP: 5.81
• TPSA: 132.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.30
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide (CID 154977149) is N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@]3(CCCc5cc(Cl)ccc53)CO4)C[C@]34CC3[C@H]4[C@@H](OC)/C=C/C[C@H](C)C2)cn1.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide?

The InChIKey is DJRQZAPZIZTHNQ-IZPXQGLLSA-N. The full InChI is InChI=1S/C38H42ClN5O6S/c1-23-6-4-8-32(48-2)33-29-16-38(29,33)21-44-20-37(13-5-7-24-14-27(39)10-11-28(24)37)22-50-31-12-9-25(15-30(31)44)34(45)42-51(47,19-23)43-35(46)26-17-40-36(49-3)41-18-26/h4,8-12,14-15,17-18,23,29,32-33H,5-7,13,16,19-22H2,1-3H3,(H,42,43,45,46,47)/b8-4+/t23-,29?,32-,33-,37-,38+,51?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 732.30 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E,11'S)-7-chloro-7'-methoxy-11'-methyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazapentacyclo[14.7.2.03,5.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 154977149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).