(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

About (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92873242) has the molecular formula C30H31ClN4OS and a molecular weight of 531.13 g/mol. Its IUPAC name is (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name	(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID	92873242
Molecular Formula	C30H31ClN4OS
Molecular Weight	531.13 g/mol
Exact Mass	530.19
IUPAC Name	(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILES	Cc1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(N(C)C)cc1
InChI	InChI=1S/C30H31ClN4OS/c1-19-10-13-21(31)17-25(19)32-30(36)35-18-24-23-7-4-5-9-27(23)37-29(24)34-16-6-8-26(34)28(35)20-11-14-22(15-12-20)33(2)3/h6,8,10-17,28H,4-5,7,9,18H2,1-3H3,(H,32,36)/t28-/m1/s1
InChIKey	HGFDEOFQCDGFFS-MUUNZHRXSA-N
XLogP	7.58
TPSA	40.51 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.13
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The IUPAC name of (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92873242) is (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

What is the SMILES notation for (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The canonical SMILES for (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is Cc1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccc(N(C)C)cc1.

What is the InChIKey of (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

The InChIKey is HGFDEOFQCDGFFS-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31ClN4OS/c1-19-10-13-21(31)17-25(19)32-30(36)35-18-24-23-7-4-5-9-27(23)37-29(24)34-16-6-8-26(34)28(35)20-11-14-22(15-12-20)33(2)3/h6,8,10-17,28H,4-5,7,9,18H2,1-3H3,(H,32,36)/t28-/m1/s1.

What are the key properties of (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?

(7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 531.13 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(5-chloro-2-methylphenyl)-7-[4-(dimethylamino)phenyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92873242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).