N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide

C30H28ClN3O6S2 — CID 18861861

IUPACN-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide
SMILESCOc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)Nc6ccc(Cl)cc6)C(=O)C45)C23)cc1OC
InChIInChI=1S/C30H28ClN3O6S2/c1-39-18-8-3-13(11-19(18)40-2)21-22-16-12-17(25(22)41-27-26(21)42-30(38)33-27)24-23(16)28(36)34(29(24)37)10-9-20(35)32-15-6-4-14(31)5-7-15/h3-8,11,16-17,21-25H,9-10,12H2,1-2H3,(H,32,35)(H,33,38)
InChIKeyWHEIZEMOHDNZKT-UHFFFAOYSA-N
MW626.16 g/mol
LogP4.61
Rot. Bonds7

About N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide

N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide (PubChem CID 18861861) has the molecular formula C30H28ClN3O6S2 and a molecular weight of 626.16 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide
PubChem CID18861861
Molecular FormulaC30H28ClN3O6S2
Molecular Weight626.16 g/mol
Exact Mass625.11
IUPAC NameN-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide
SMILESCOc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)Nc6ccc(Cl)cc6)C(=O)C45)C23)cc1OC
InChIInChI=1S/C30H28ClN3O6S2/c1-39-18-8-3-13(11-19(18)40-2)21-22-16-12-17(25(22)41-27-26(21)42-30(38)33-27)24-23(16)28(36)34(29(24)37)10-9-20(35)32-15-6-4-14(31)5-7-15/h3-8,11,16-17,21-25H,9-10,12H2,1-2H3,(H,32,35)(H,33,38)
InChIKeyWHEIZEMOHDNZKT-UHFFFAOYSA-N
XLogP4.61
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.16
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide with MolForge

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Related Compounds

3-[9-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-fluorophenyl)propanamide
CID 18861890
3-[(1S,2R,9R,10R,11S,12S,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 124711890
N-(4-chlorophenyl)-2-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide
CID 18861741
N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78582092
3-[(9S)-9-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
CID 19255491
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 19252713
4-[(1R,2R,9S,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 98151817
2-[(1R,2S,9S,10R,11S,12S,16R)-9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 99729396
N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19252963
4-[(9S)-9-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 19255609
2-[(9S)-9-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]acetic acid
CID 19255228
6-[(9S)-9-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic acid
CID 19255732

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide (CID 18861861) is N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide is COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)Nc6ccc(Cl)cc6)C(=O)C45)C23)cc1OC.
What is the InChIKey of N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?
The InChIKey is WHEIZEMOHDNZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O6S2/c1-39-18-8-3-13(11-19(18)40-2)21-22-16-12-17(25(22)41-27-26(21)42-30(38)33-27)24-23(16)28(36)34(29(24)37)10-9-20(35)32-15-6-4-14(31)5-7-15/h3-8,11,16-17,21-25H,9-10,12H2,1-2H3,(H,32,35)(H,33,38).
What are the key properties of N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide?
N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide has a molecular weight of 626.16 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-[9-(3,4-dimethoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanamide is sourced from PubChem (CID 18861861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).