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

C27H25ClN4O2 — CID 157495658

IUPAC[(1R,8S)-5-(3-chloro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCOc1cc(Cl)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C27H25ClN4O2/c1-31-26(18-12-19(28)14-21(13-18)34-2)22-15-20-6-3-7-24(25(22)30-31)32(20)27(33)17-8-9-23-16(11-17)5-4-10-29-23/h4-5,8-14,20,24H,3,6-7,15H2,1-2H3/t20-,24+/m0/s1
InChIKeyBXUNYAFHGBBFQN-GBXCKJPGSA-N
MW472.98 g/mol
LogP5.59
Rot. Bonds3

About [(1R,8S)-5-(3-chloro-5-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-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (PubChem CID 157495658) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is [(1R,8S)-5-(3-chloro-5-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-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
PubChem CID157495658
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name[(1R,8S)-5-(3-chloro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone
SMILESCOc1cc(Cl)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)c1
InChIInChI=1S/C27H25ClN4O2/c1-31-26(18-12-19(28)14-21(13-18)34-2)22-15-20-6-3-7-24(25(22)30-31)32(20)27(33)17-8-9-23-16(11-17)5-4-10-29-23/h4-5,8-14,20,24H,3,6-7,15H2,1-2H3/t20-,24+/m0/s1
InChIKeyBXUNYAFHGBBFQN-GBXCKJPGSA-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-5-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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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-5-(3-chloro-5-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-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone (CID 157495658) is [(1R,8S)-5-(3-chloro-5-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-5-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-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone is COc1cc(Cl)cc(-c2c3c(nn2C)[C@H]2CCC[C@@H](C3)N2C(=O)c2ccc3ncccc3c2)c1.
What is the InChIKey of [(1R,8S)-5-(3-chloro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-quinolin-6-ylmethanone?
The InChIKey is BXUNYAFHGBBFQN-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-31-26(18-12-19(28)14-21(13-18)34-2)22-15-20-6-3-7-24(25(22)30-31)32(20)27(33)17-8-9-23-16(11-17)5-4-10-29-23/h4-5,8-14,20,24H,3,6-7,15H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of [(1R,8S)-5-(3-chloro-5-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-5-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-5-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 157495658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).