7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide

C27H31Cl2N3OS — CID 70845235

IUPAC7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
SMILESCC1C=C(Cl)C(n2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Cl)cc2CC3)=CC1
InChIInChI=1S/C27H31Cl2N3OS/c1-14-4-9-21(20(28)10-14)32-24-18(8-6-15-11-22(29)34-25(15)24)23(31-32)26(33)30-13-16-5-7-17-12-19(16)27(17,2)3/h9-11,14,16-17,19H,4-8,12-13H2,1-3H3,(H,30,33)
InChIKeyPZQDWALUAUHULA-UHFFFAOYSA-N
MW516.54 g/mol
LogP7.17
Rot. Bonds4

About 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide

7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide (PubChem CID 70845235) has the molecular formula C27H31Cl2N3OS and a molecular weight of 516.54 g/mol. Its IUPAC name is 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide.

Molecular Properties

Compound Name7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
PubChem CID70845235
Molecular FormulaC27H31Cl2N3OS
Molecular Weight516.54 g/mol
Exact Mass515.16
IUPAC Name7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide
SMILESCC1C=C(Cl)C(n2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Cl)cc2CC3)=CC1
InChIInChI=1S/C27H31Cl2N3OS/c1-14-4-9-21(20(28)10-14)32-24-18(8-6-15-11-22(29)34-25(15)24)23(31-32)26(33)30-13-16-5-7-17-12-19(16)27(17,2)3/h9-11,14,16-17,19H,4-8,12-13H2,1-3H3,(H,30,33)
InChIKeyPZQDWALUAUHULA-UHFFFAOYSA-N
XLogP7.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The IUPAC name of 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide (CID 70845235) is 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide.
What is the SMILES notation for 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The canonical SMILES for 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide is CC1C=C(Cl)C(n2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2-c2sc(Cl)cc2CC3)=CC1.
What is the InChIKey of 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
The InChIKey is PZQDWALUAUHULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3OS/c1-14-4-9-21(20(28)10-14)32-24-18(8-6-15-11-22(29)34-25(15)24)23(31-32)26(33)30-13-16-5-7-17-12-19(16)27(17,2)3/h9-11,14,16-17,19H,4-8,12-13H2,1-3H3,(H,30,33).
What are the key properties of 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide?
7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(6-chloro-4-methylcyclohexa-1,5-dien-1-yl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4,5-dihydrothieno[3,2-g]indazole-3-carboxamide is sourced from PubChem (CID 70845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).