N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide

C36H46ClN3O5S — CID 156907882

About N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide

N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide (PubChem CID 156907882) has the molecular formula C36H46ClN3O5S and a molecular weight of 668.30 g/mol. Its IUPAC name is N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide
• PubChem CID: 156907882
• Molecular Formula: C36H46ClN3O5S
• Molecular Weight: 668.30 g/mol
• Exact Mass: 667.28
• IUPAC Name: N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide
• SMILES: CC[C@H]1CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)C2CC2)CCC/C=C/[C@H](OC)[C@@H]1C
• InChI: InChI=1S/C36H46ClN3O5S/c1-4-25-21-40-22-36(17-8-9-27-19-29(37)14-15-30(27)36)23-45-33-16-13-28(20-31(33)40)35(42)39-46(43,38-34(41)26-11-12-26)18-7-5-6-10-32(44-3)24(25)2/h6,10,13-16,19-20,24-26,32H,4-5,7-9,11-12,17-18,21-23H2,1-3H3,(H,38,39,41,42,43)/b10-6+/t24-,25+,32+,36+,46?/m1/s1
• InChIKey: NCRXZHUMPAJARH-ZCMVCGQHSA-N
• XLogP: 6.89
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.30
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide (CID 156907882) is N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide is CC[C@H]1CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)C2CC2)CCC/C=C/[C@H](OC)[C@@H]1C.

What is the InChIKey of N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide?

The InChIKey is NCRXZHUMPAJARH-ZCMVCGQHSA-N. The full InChI is InChI=1S/C36H46ClN3O5S/c1-4-25-21-40-22-36(17-8-9-27-19-29(37)14-15-30(27)36)23-45-33-16-13-28(20-31(33)40)35(42)39-46(43,38-34(41)26-11-12-26)18-7-5-6-10-32(44-3)24(25)2/h6,10,13-16,19-20,24-26,32H,4-5,7-9,11-12,17-18,21-23H2,1-3H3,(H,38,39,41,42,43)/b10-6+/t24-,25+,32+,36+,46?/m1/s1.

What are the key properties of N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide?

N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide has a molecular weight of 668.30 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5S,6E,20S)-7'-chloro-3-ethyl-5-methoxy-4-methyl-11,13-dioxospiro[18-oxa-11λ6-thia-1,12-diazatricyclo[12.7.2.017,22]tricosa-6,11,14(23),15,17(22)-pentaene-20,4'-2,3-dihydro-1H-naphthalene]-11-yl]cyclopropanecarboxamide is sourced from PubChem (CID 156907882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).