N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide

C30H33N9O3 — CID 23729788

IUPACN-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCN(C)CCCn1cnc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)c1
InChIInChI=1S/C30H33N9O3/c1-36(2)10-7-11-39-18-27(32-19-39)35-30(42)26-14-23(17-38(26)4)34-29(41)25-13-22(16-37(25)3)33-28(40)24-12-20-8-5-6-9-21(20)15-31-24/h5-6,8-9,12-19H,7,10-11H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)
InChIKeyBXQRASWFYHJONT-UHFFFAOYSA-N
MW567.65 g/mol
LogP3.82
Rot. Bonds10

About N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide

N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 23729788) has the molecular formula C30H33N9O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID23729788
Molecular FormulaC30H33N9O3
Molecular Weight567.65 g/mol
Exact Mass567.27
IUPAC NameN-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCN(C)CCCn1cnc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)c1
InChIInChI=1S/C30H33N9O3/c1-36(2)10-7-11-39-18-27(32-19-39)35-30(42)26-14-23(17-38(26)4)34-29(41)25-13-22(16-37(25)3)33-28(40)24-12-20-8-5-6-9-21(20)15-31-24/h5-6,8-9,12-19H,7,10-11H2,1-4H3,(H,33,40)(H,34,41)(H,35,42)
InChIKeyBXQRASWFYHJONT-UHFFFAOYSA-N
XLogP3.82
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518740
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
N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009905
N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518726
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009431
4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 57398250
4-[[4-(aziridine-1-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 88651473
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10372609
N-[1-methyl-5-[[4-[[1-methyl-2-[2-(4-methylsulfonylpiperazin-1-yl)ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10101426
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 100931012

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide (CID 23729788) is N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is CN(C)CCCn1cnc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)c1.
What is the InChIKey of N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is BXQRASWFYHJONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O3/c1-36(2)10-7-11-39-18-27(32-19-39)35-30(42)26-14-23(17-38(26)4)34-29(41)25-13-22(16-37(25)3)33-28(40)24-12-20-8-5-6-9-21(20)15-31-24/h5-6,8-9,12-19H,7,10-11H2,1-4H3,(H,33,40)(H,34,41)(H,35,42).
What are the key properties of N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 23729788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).