[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone

C27H26N4O3 — CID 134829821

IUPAC[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@@H](CO)N3C)cc1
InChIInChI=1S/C27H26N4O3/c1-30-24-10-7-19(4-3-18-5-8-20(34-2)9-6-18)15-22(24)26-21(25(30)17-32)11-14-31(26)27(33)23-16-28-12-13-29-23/h5-10,12-13,15-16,21,25-26,32H,11,14,17H2,1-2H3/t21-,25+,26-/m0/s1
InChIKeyTWHRZMCHOFSTOO-BYXVTNLJSA-N
MW454.53 g/mol
LogP2.90
Rot. Bonds3

About [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone

[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 134829821) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
PubChem CID134829821
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@@H](CO)N3C)cc1
InChIInChI=1S/C27H26N4O3/c1-30-24-10-7-19(4-3-18-5-8-20(34-2)9-6-18)15-22(24)26-21(25(30)17-32)11-14-31(26)27(33)23-16-28-12-13-29-23/h5-10,12-13,15-16,21,25-26,32H,11,14,17H2,1-2H3/t21-,25+,26-/m0/s1
InChIKeyTWHRZMCHOFSTOO-BYXVTNLJSA-N
XLogP2.90
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone (CID 134829821) is [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone is COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2cnccn2)[C@@H](CO)N3C)cc1.
What is the InChIKey of [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is TWHRZMCHOFSTOO-BYXVTNLJSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-30-24-10-7-19(4-3-18-5-8-20(34-2)9-6-18)15-22(24)26-21(25(30)17-32)11-14-31(26)27(33)23-16-28-12-13-29-23/h5-10,12-13,15-16,21,25-26,32H,11,14,17H2,1-2H3/t21-,25+,26-/m0/s1.
What are the key properties of [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone?
[(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 454.53 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 134829821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).