N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide

C27H31N7O3 — CID 127047568

IUPACN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)cn1C
InChIInChI=1S/C27H31N7O3/c1-32(2)11-7-10-28-26(36)23-13-21(17-33(23)3)31-27(37)24-14-20(16-34(24)4)30-25(35)22-12-18-8-5-6-9-19(18)15-29-22/h5-6,8-9,12-17H,7,10-11H2,1-4H3,(H,28,36)(H,30,35)(H,31,37)
InChIKeyDYXKDYUSRCVNOZ-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.10
Rot. Bonds9

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

N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 127047568) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID127047568
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC NameN-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)cn1C
InChIInChI=1S/C27H31N7O3/c1-32(2)11-7-10-28-26(36)23-13-21(17-33(23)3)31-27(37)24-14-20(16-34(24)4)30-25(35)22-12-18-8-5-6-9-19(18)15-29-22/h5-6,8-9,12-17H,7,10-11H2,1-4H3,(H,28,36)(H,30,35)(H,31,37)
InChIKeyDYXKDYUSRCVNOZ-UHFFFAOYSA-N
XLogP3.10
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide (CID 127047568) is N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is DYXKDYUSRCVNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-32(2)11-7-10-28-26(36)23-13-21(17-33(23)3)31-27(37)24-14-20(16-34(24)4)30-25(35)22-12-18-8-5-6-9-19(18)15-29-22/h5-6,8-9,12-17H,7,10-11H2,1-4H3,(H,28,36)(H,30,35)(H,31,37).
What are the key properties of N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 127047568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).