1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea

C38H49ClN4O6S — CID 146261246

About 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea

1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea (PubChem CID 146261246) has the molecular formula C38H49ClN4O6S and a molecular weight of 725.35 g/mol. Its IUPAC name is 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea
• PubChem CID: 146261246
• Molecular Formula: C38H49ClN4O6S
• Molecular Weight: 725.35 g/mol
• Exact Mass: 724.31
• IUPAC Name: 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea
• SMILES: COC[C@@H]1C[C@@H]1NC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H49ClN4O6S/c1-24-6-4-8-34(48-3)30-12-9-27(30)19-43-22-38(15-5-7-25-16-29(39)11-13-31(25)38)23-49-35-14-10-26(18-33(35)43)36(44)41-50(46,21-24)42-37(45)40-32-17-28(32)20-47-2/h4,8,10-11,13-14,16,18,24,27-28,30,32,34H,5-7,9,12,15,17,19-23H2,1-3H3,(H2,40,41,42,44,45,46)/b8-4+/t24-,27-,28-,30+,32-,34-,38-,50?/m0/s1
• InChIKey: XURPNDPOCDEOQA-AYZIXJCSSA-N
• XLogP: 6.31
• TPSA: 118.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.35
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea?

The IUPAC name of 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea (CID 146261246) is 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea.

What is the SMILES notation for 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea?

The canonical SMILES for 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea is COC[C@@H]1C[C@@H]1NC(=O)NS1(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC)/C=C/C[C@H](C)C1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea?

The InChIKey is XURPNDPOCDEOQA-AYZIXJCSSA-N. The full InChI is InChI=1S/C38H49ClN4O6S/c1-24-6-4-8-34(48-3)30-12-9-27(30)19-43-22-38(15-5-7-25-16-29(39)11-13-31(25)38)23-49-35-14-10-26(18-33(35)43)36(44)41-50(46,21-24)42-37(45)40-32-17-28(32)20-47-2/h4,8,10-11,13-14,16,18,24,27-28,30,32,34H,5-7,9,12,15,17,19-23H2,1-3H3,(H2,40,41,42,44,45,46)/b8-4+/t24-,27-,28-,30+,32-,34-,38-,50?/m0/s1.

What are the key properties of 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea?

1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea has a molecular weight of 725.35 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-[(1S,2R)-2-(methoxymethyl)cyclopropyl]urea is sourced from PubChem (CID 146261246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).