(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C27H37N5O4 — CID 54663347

IUPAC(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCCN1[C@H](C(=O)NCCCN2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21
InChIInChI=1S/C27H37N5O4/c1-2-10-31-24-21(17-32-23(24)7-6-20(27(32)35)19-5-3-8-28-16-19)22(18-33)25(31)26(34)29-9-4-11-30-12-14-36-15-13-30/h3,5-8,16,21-22,24-25,33H,2,4,9-15,17-18H2,1H3,(H,29,34)/t21-,22-,24+,25-/m0/s1
InChIKeyLORTUJLCMKUKAC-HFOXQMJASA-N
MW495.62 g/mol
LogP1.12
Rot. Bonds9

About (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54663347) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54663347
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCCN1[C@H](C(=O)NCCCN2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21
InChIInChI=1S/C27H37N5O4/c1-2-10-31-24-21(17-32-23(24)7-6-20(27(32)35)19-5-3-8-28-16-19)22(18-33)25(31)26(34)29-9-4-11-30-12-14-36-15-13-30/h3,5-8,16,21-22,24-25,33H,2,4,9-15,17-18H2,1H3,(H,29,34)/t21-,22-,24+,25-/m0/s1
InChIKeyLORTUJLCMKUKAC-HFOXQMJASA-N
XLogP1.12
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide with MolForge

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Related Compounds

(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-5-phenyl-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664224
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663617
(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662071
(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664300
(2S,3S,3aR,9bR)-1-acetyl-N-[3-(dimethylamino)propyl]-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660977
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-[(1S)-1-phenylethyl]-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660948
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-6-oxo-7-[(Z)-prop-1-enyl]-N-(2-pyridin-4-ylethyl)-1-(pyrimidin-5-ylmethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662684
(3S,4S)-6,7-dimethoxy-2-methyl-N-(3-morpholin-4-ylpropyl)-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92654063
(1S,9R,10R,11R)-N-cyclobutyl-10-(hydroxymethyl)-6-oxo-12-propanoyl-5-pyridin-3-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663762
N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide;hydrochloride
CID 2909951
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662636
(2S,3S,3aR,9bR)-7-[3-(dimethylcarbamoyl)phenyl]-1-ethyl-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54661265

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54663347) is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CCCN1[C@H](C(=O)NCCCN2CCOCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccnc4)c3=O)[C@@H]21.
What is the InChIKey of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is LORTUJLCMKUKAC-HFOXQMJASA-N. The full InChI is InChI=1S/C27H37N5O4/c1-2-10-31-24-21(17-32-23(24)7-6-20(27(32)35)19-5-3-8-28-16-19)22(18-33)25(31)26(34)29-9-4-11-30-12-14-36-15-13-30/h3,5-8,16,21-22,24-25,33H,2,4,9-15,17-18H2,1H3,(H,29,34)/t21-,22-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-3-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1-propyl-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54663347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).