16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

About 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166056179) has the molecular formula C35H35ClN8O3 and a molecular weight of 651.17 g/mol. Its IUPAC name is 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

Compound Name	16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
PubChem CID	166056179
Molecular Formula	C35H35ClN8O3
Molecular Weight	651.17 g/mol
Exact Mass	650.25
IUPAC Name	16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
SMILES	C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]ncc56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
InChI	InChI=1S/C35H35ClN8O3/c1-8-26(45)42-16-25-34(46)41(7)32-31(43(25)15-20(42)6)21-13-23(36)29(27-18(4)9-10-24-22(27)14-38-40-24)39-33(21)44(35(32)47)30-19(5)11-12-37-28(30)17(2)3/h8-14,17,20,25H,1,15-16H2,2-7H3,(H,38,40)
InChIKey	IFDPNQJQCGHYDA-UHFFFAOYSA-N
XLogP	5.29
TPSA	120.32 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.17
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166056179) is 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(C)ccc6[nH]ncc56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is IFDPNQJQCGHYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN8O3/c1-8-26(45)42-16-25-34(46)41(7)32-31(43(25)15-20(42)6)21-13-23(36)29(27-18(4)9-10-24-22(27)14-38-40-24)39-33(21)44(35(32)47)30-19(5)11-12-37-28(30)17(2)3/h8-14,17,20,25H,1,15-16H2,2-7H3,(H,38,40).

What are the key properties of 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 651.17 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166056179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).