[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone

C27H25ClN4O2 — CID 161244002

IUPAC[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCOc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)cc1Cl
InChIInChI=1S/C27H25ClN4O2/c1-31-26(17-9-11-24(34-2)21(28)14-17)20-15-19-6-3-7-23(25(20)30-31)32(19)27(33)18-8-10-22-16(13-18)5-4-12-29-22/h4-5,8-14,19,23H,3,6-7,15H2,1-2H3/t19-,23+/m0/s1
InChIKeyVAJQDWKIPSYYNO-WMZHIEFXSA-N
MW472.98 g/mol
LogP5.59
Rot. Bonds3

About [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone

[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (PubChem CID 161244002) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
PubChem CID161244002
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCOc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)cc1Cl
InChIInChI=1S/C27H25ClN4O2/c1-31-26(17-9-11-24(34-2)21(28)14-17)20-15-19-6-3-7-23(25(20)30-31)32(19)27(33)18-8-10-22-16(13-18)5-4-12-29-22/h4-5,8-14,19,23H,3,6-7,15H2,1-2H3/t19-,23+/m0/s1
InChIKeyVAJQDWKIPSYYNO-WMZHIEFXSA-N
XLogP5.59
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone with MolForge

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Related Compounds

4-(3-Chloro-4-methoxy-benzylamino)-6-cyano-8-ethyl-quinoline-3-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 9957043
4-(3-Chloro-4-methoxy-benzylamino)-6-cyano-quinoline-3-carboxylic acid (pyridin-2-ylmethyl)-amide
CID 22601651
US11597728, Example 109
CID 159042943
US11597728, Example 65
CID 168058518
[6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone
CID 164617094
(R)-1-(3-(3-(4-(2-chloro-3-fluorophenoxy)phenyl)-2H-pyrazolo[4,3-c]pyridin-2-yl)piperidin-1-yl)prop-2-en-1-one
CID 130271778
US11597728, Example 265
CID 148556826
US11597728, Example 268
CID 168058621
US11597728, Example 137
CID 157495658
N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 155552761
7-Chloro-2-[(4-methoxyphenyl)methyl]-5-pyridin-3-ylpyrazolo[3,4-c]quinolin-4-one
CID 172525101
(S)-1-(3-(3-(3-chloro-4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)piperidin-1-yl)prop-2-en-1-one
CID 139465237

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (CID 161244002) is [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is COc1ccc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)cc1Cl.
What is the InChIKey of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The InChIKey is VAJQDWKIPSYYNO-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-31-26(17-9-11-24(34-2)21(28)14-17)20-15-19-6-3-7-23(25(20)30-31)32(19)27(33)18-8-10-22-16(13-18)5-4-12-29-22/h4-5,8-14,19,23H,3,6-7,15H2,1-2H3/t19-,23+/m0/s1.
What are the key properties of [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
[(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone has a molecular weight of 472.98 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-5-(3-chloro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 161244002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).