(3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide

C23H27N3O2 — CID 58919275

IUPAC(3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)[C@H]1NCC[C@H]1C(c1ccccc1)N2
InChIInChI=1S/C23H27N3O2/c27-23(25-14-17-7-4-12-28-17)16-8-9-20-19(13-16)22-18(10-11-24-22)21(26-20)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17-18,21-22,24,26H,4,7,10-12,14H2,(H,25,27)/t17?,18-,21?,22-/m0/s1
InChIKeyDQNQKNJFVSPQCF-JLPSEHFJSA-N
MW377.49 g/mol
LogP3.41
Rot. Bonds4

About (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide

(3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide (PubChem CID 58919275) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
PubChem CID58919275
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name(3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)[C@H]1NCC[C@H]1C(c1ccccc1)N2
InChIInChI=1S/C23H27N3O2/c27-23(25-14-17-7-4-12-28-17)16-8-9-20-19(13-16)22-18(10-11-24-22)21(26-20)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17-18,21-22,24,26H,4,7,10-12,14H2,(H,25,27)/t17?,18-,21?,22-/m0/s1
InChIKeyDQNQKNJFVSPQCF-JLPSEHFJSA-N
XLogP3.41
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide with MolForge

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Related Compounds

2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18108766
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
N-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 50985207
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
N-[[(2S)-oxolan-2-yl]methyl]-3-[(4-phenylbenzoyl)amino]benzamide
CID 42579530
N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489055
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
N-(oxolan-2-ylmethyl)-1H-indole-5-carboxamide
CID 63717299
N-(oxolan-2-ylmethyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829235
4-oxo-N-(oxolan-2-ylmethyl)-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763952

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
The IUPAC name of (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide (CID 58919275) is (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide.
What is the SMILES notation for (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
The canonical SMILES for (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide is O=C(NCC1CCCO1)c1ccc2c(c1)[C@H]1NCC[C@H]1C(c1ccccc1)N2.
What is the InChIKey of (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
The InChIKey is DQNQKNJFVSPQCF-JLPSEHFJSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-23(25-14-17-7-4-12-28-17)16-8-9-20-19(13-16)22-18(10-11-24-22)21(26-20)15-5-2-1-3-6-15/h1-3,5-6,8-9,13,17-18,21-22,24,26H,4,7,10-12,14H2,(H,25,27)/t17?,18-,21?,22-/m0/s1.
What are the key properties of (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
(3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-N-(oxolan-2-ylmethyl)-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide is sourced from PubChem (CID 58919275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).