N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide

C23H27N5O3S — CID 177323589

IUPACN-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1c(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)c(C)n2C)ccnc1N
InChIInChI=1S/C23H27N5O3S/c1-15-18(8-10-25-22(15)24)13-26-23(29)20-12-21(16(2)27(20)3)32(30,31)28-11-9-17-6-4-5-7-19(17)14-28/h4-8,10,12H,9,11,13-14H2,1-3H3,(H2,24,25)(H,26,29)
InChIKeyNQOOSSROJJWXBI-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.30
Rot. Bonds5

About N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide

N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 177323589) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
PubChem CID177323589
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC NameN-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1c(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)c(C)n2C)ccnc1N
InChIInChI=1S/C23H27N5O3S/c1-15-18(8-10-25-22(15)24)13-26-23(29)20-12-21(16(2)27(20)3)32(30,31)28-11-9-17-6-4-5-7-19(17)14-28/h4-8,10,12H,9,11,13-14H2,1-3H3,(H2,24,25)(H,26,29)
InChIKeyNQOOSSROJJWXBI-UHFFFAOYSA-N
XLogP2.30
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323335
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896
N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323370
N-[(6-fluoro-1-methylindazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 176730634
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]thiophene-2-carboxamide
CID 55961652
N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323414
1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-(1,6-naphthyridin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323262
4-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-ylsulfonyl)-1,5-dimethyl-N-[(8-nitroquinolin-5-yl)methyl]pyrrole-2-carboxamide
CID 177323240
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323162
4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323320
N-[(6-chloroquinolin-5-yl)methyl]-1,5-dimethyl-4-[(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)sulfonyl]pyrrole-2-carboxamide
CID 177323261

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide (CID 177323589) is N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide is Cc1c(CNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)c(C)n2C)ccnc1N.
What is the InChIKey of N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is NQOOSSROJJWXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-15-18(8-10-25-22(15)24)13-26-23(29)20-12-21(16(2)27(20)3)32(30,31)28-11-9-17-6-4-5-7-19(17)14-28/h4-8,10,12H,9,11,13-14H2,1-3H3,(H2,24,25)(H,26,29).
What are the key properties of N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide?
N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 453.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 177323589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).