N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

C31H31N9O2 — CID 71104685

IUPACN-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCN(C)CCCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1cc(-c2nc3ncccc3[nH]2)n(C)c1
InChIInChI=1S/C31H31N9O2/c1-38(2)12-7-13-40-19-23(34-30(41)25-14-20-8-4-5-9-21(20)17-33-25)16-27(40)31(42)35-22-15-26(39(3)18-22)29-36-24-10-6-11-32-28(24)37-29/h4-6,8-11,14-19H,7,12-13H2,1-3H3,(H,34,41)(H,35,42)(H,32,36,37)
InChIKeyCFQHSIPYZIQHNV-UHFFFAOYSA-N
MW561.65 g/mol
LogP4.77
Rot. Bonds9

About N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 71104685) has the molecular formula C31H31N9O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID71104685
Molecular FormulaC31H31N9O2
Molecular Weight561.65 g/mol
Exact Mass561.26
IUPAC NameN-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCN(C)CCCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1cc(-c2nc3ncccc3[nH]2)n(C)c1
InChIInChI=1S/C31H31N9O2/c1-38(2)12-7-13-40-19-23(34-30(41)25-14-20-8-4-5-9-21(20)17-33-25)16-27(40)31(42)35-22-15-26(39(3)18-22)29-36-24-10-6-11-32-28(24)37-29/h4-6,8-11,14-19H,7,12-13H2,1-3H3,(H,34,41)(H,35,42)(H,32,36,37)
InChIKeyCFQHSIPYZIQHNV-UHFFFAOYSA-N
XLogP4.77
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (CID 71104685) is N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is CN(C)CCCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1cc(-c2nc3ncccc3[nH]2)n(C)c1.
What is the InChIKey of N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is CFQHSIPYZIQHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O2/c1-38(2)12-7-13-40-19-23(34-30(41)25-14-20-8-4-5-9-21(20)17-33-25)16-27(40)31(42)35-22-15-26(39(3)18-22)29-36-24-10-6-11-32-28(24)37-29/h4-6,8-11,14-19H,7,12-13H2,1-3H3,(H,34,41)(H,35,42)(H,32,36,37).
What are the key properties of N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(dimethylamino)propyl]-5-[[5-(1H-imidazo[4,5-b]pyridin-2-yl)-1-methylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 71104685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).