(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

C27H28N4O3 — CID 54663568

IUPAC(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCN1[C@H](C(=O)N2CCc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21
InChIInChI=1S/C27H28N4O3/c1-29-24-21(15-31-23(24)7-6-20(26(31)33)18-8-11-28-12-9-18)22(16-32)25(29)27(34)30-13-10-17-4-2-3-5-19(17)14-30/h2-9,11-12,21-22,24-25,32H,10,13-16H2,1H3/t21-,22-,24+,25-/m0/s1
InChIKeyOVOQJLKUNXYYPW-HFOXQMJASA-N
MW456.55 g/mol
LogP2.09
Rot. Bonds3

About (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (PubChem CID 54663568) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
PubChem CID54663568
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESCN1[C@H](C(=O)N2CCc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21
InChIInChI=1S/C27H28N4O3/c1-29-24-21(15-31-23(24)7-6-20(26(31)33)18-8-11-28-12-9-18)22(16-32)25(29)27(34)30-13-10-17-4-2-3-5-19(17)14-30/h2-9,11-12,21-22,24-25,32H,10,13-16H2,1H3/t21-,22-,24+,25-/m0/s1
InChIKeyOVOQJLKUNXYYPW-HFOXQMJASA-N
XLogP2.09
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one with MolForge

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Related Compounds

(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-propanoyl-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663358
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-propanoyl-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663359
methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54662299
(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54660867
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660881
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-N-(2-pyridin-4-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661003
(2S,3S,3aR,9bR)-2-(4-benzylpiperidine-1-carbonyl)-3-(hydroxymethyl)-1-methyl-7-prop-1-enyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 139032161
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-7-[(E)-prop-1-enyl]-1,2,3,3a,4,9b-hexahydropyrrolo[2,3-a]indolizin-6-one
CID 54661516
(1R,9S,10S,11S)-12-acetyl-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54663285
(2S,3S,3aR,9bR)-1-(cyclopropanecarbonyl)-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-N-(pyridin-4-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662274
(2S,3S,3aR,9bR)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663143
(1S,9R,10R,11R)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661931

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The IUPAC name of (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (CID 54663568) is (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.
What is the SMILES notation for (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The canonical SMILES for (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is CN1[C@H](C(=O)N2CCc3ccccc3C2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The InChIKey is OVOQJLKUNXYYPW-HFOXQMJASA-N. The full InChI is InChI=1S/C27H28N4O3/c1-29-24-21(15-31-23(24)7-6-20(26(31)33)18-8-11-28-12-9-18)22(16-32)25(29)27(34)30-13-10-17-4-2-3-5-19(17)14-30/h2-9,11-12,21-22,24-25,32H,10,13-16H2,1H3/t21-,22-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
(2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one has a molecular weight of 456.55 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(hydroxymethyl)-1-methyl-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is sourced from PubChem (CID 54663568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).