(3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide

C26H36N4O — CID 58919298

IUPAC(3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
SMILESCC(C)N(CCNC(=O)c1ccc2c(c1)[C@H]1NCC[C@H]1C(c1ccccc1)N2)C(C)C
InChIInChI=1S/C26H36N4O/c1-17(2)30(18(3)4)15-14-28-26(31)20-10-11-23-22(16-20)25-21(12-13-27-25)24(29-23)19-8-6-5-7-9-19/h5-11,16-18,21,24-25,27,29H,12-15H2,1-4H3,(H,28,31)/t21-,24?,25-/m0/s1
InChIKeyJHVWLXCTNQHXNB-BIYQJSDESA-N
MW420.60 g/mol
LogP4.35
Rot. Bonds7

About (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide

(3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide (PubChem CID 58919298) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name(3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
PubChem CID58919298
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name(3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
SMILESCC(C)N(CCNC(=O)c1ccc2c(c1)[C@H]1NCC[C@H]1C(c1ccccc1)N2)C(C)C
InChIInChI=1S/C26H36N4O/c1-17(2)30(18(3)4)15-14-28-26(31)20-10-11-23-22(16-20)25-21(12-13-27-25)24(29-23)19-8-6-5-7-9-19/h5-11,16-18,21,24-25,27,29H,12-15H2,1-4H3,(H,28,31)/t21-,24?,25-/m0/s1
InChIKeyJHVWLXCTNQHXNB-BIYQJSDESA-N
XLogP4.35
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-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

N-[2-(diethylamino)ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
CID 11675548
N,N-dimethyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
CID 11659781
(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
N-cyclopentyl-5-phenyl-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-9-carboxamide
CID 11639409
N-[2-[di(propan-2-yl)amino]ethyl]naphthalene-2-carboxamide
CID 17461104
N-[2-[di(propan-2-yl)amino]ethyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 43325545
(1R,2R,10R,11S,12S)-10-phenyl-N-propyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 11891336
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
CID 11590164
(1S,2R,10S,11S,12S)-10-phenyl-N-(2-phenylethyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
CID 126143130
N-cyclopentyl-5-(4-ethoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-9-carboxamide
CID 11502641
N-cyclopropyl-5-(4-ethoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-9-carboxamide
CID 11596287
(4aR,10bS)-N-cyclopropyl-5-(4-ethoxyphenyl)-1,2,3,4,4a,5,6,10b-octahydrobenzo[h][1,6]naphthyridine-9-carboxamide
CID 58919343

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
The IUPAC name of (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide (CID 58919298) is (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-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-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
The canonical SMILES for (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide is CC(C)N(CCNC(=O)c1ccc2c(c1)[C@H]1NCC[C@H]1C(c1ccccc1)N2)C(C)C.
What is the InChIKey of (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
The InChIKey is JHVWLXCTNQHXNB-BIYQJSDESA-N. The full InChI is InChI=1S/C26H36N4O/c1-17(2)30(18(3)4)15-14-28-26(31)20-10-11-23-22(16-20)25-21(12-13-27-25)24(29-23)19-8-6-5-7-9-19/h5-11,16-18,21,24-25,27,29H,12-15H2,1-4H3,(H,28,31)/t21-,24?,25-/m0/s1.
What are the key properties of (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide?
(3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-N-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide is sourced from PubChem (CID 58919298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).