N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide

C18H21N3O2 — CID 21083395

IUPACN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide
SMILESCOc1cccc(-c2ccn(C(=O)NC3CN4CC[C@H]3C4)c2)c1
InChIInChI=1S/C18H21N3O2/c1-23-16-4-2-3-13(9-16)14-6-8-21(11-14)18(22)19-17-12-20-7-5-15(17)10-20/h2-4,6,8-9,11,15,17H,5,7,10,12H2,1H3,(H,19,22)/t15-,17?/m0/s1
InChIKeyRLBJNAGOMTYRMB-MYJWUSKBSA-N
MW311.38 g/mol
LogP2.43
Rot. Bonds3

About N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide (PubChem CID 21083395) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide
PubChem CID21083395
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide
SMILESCOc1cccc(-c2ccn(C(=O)NC3CN4CC[C@H]3C4)c2)c1
InChIInChI=1S/C18H21N3O2/c1-23-16-4-2-3-13(9-16)14-6-8-21(11-14)18(22)19-17-12-20-7-5-15(17)10-20/h2-4,6,8-9,11,15,17H,5,7,10,12H2,1H3,(H,19,22)/t15-,17?/m0/s1
InChIKeyRLBJNAGOMTYRMB-MYJWUSKBSA-N
XLogP2.43
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide
CID 21083403
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 10154517
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]-4-(3-methoxyphenyl)pyrazole-1-carboxamide
CID 21083375
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-methoxyphenoxy)benzamide
CID 10154995
N-(1-azabicyclo[3.2.2]nonan-3-yl)-3-(3-fluorophenyl)pyrrole-1-carboxamide
CID 10245886
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
CID 22045891
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 67845599
(2S,3R)-3-[3-(3-methoxyphenyl)pyrrol-1-yl]-2-methyl-1-azabicyclo[2.2.2]octane
CID 90691509
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[3-(5-methylfuran-2-yl)phenyl]furan-2-carboxamide
CID 18180447
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-5-(3-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 20815167
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 58675222

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide?
The IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide (CID 21083395) is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide.
What is the SMILES notation for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide?
The canonical SMILES for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide is COc1cccc(-c2ccn(C(=O)NC3CN4CC[C@H]3C4)c2)c1.
What is the InChIKey of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide?
The InChIKey is RLBJNAGOMTYRMB-MYJWUSKBSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-16-4-2-3-13(9-16)14-6-8-21(11-14)18(22)19-17-12-20-7-5-15(17)10-20/h2-4,6,8-9,11,15,17H,5,7,10,12H2,1H3,(H,19,22)/t15-,17?/m0/s1.
What are the key properties of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide?
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide is sourced from PubChem (CID 21083395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).