N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

C28H31N7O4 — CID 127047944

IUPACN-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C28H31N7O4/c1-33-18-22(14-24(33)27(37)29-7-8-35-9-11-39-12-10-35)32-28(38)25-15-21(17-34(25)2)31-26(36)23-13-19-5-3-4-6-20(19)16-30-23/h3-6,13-18H,7-12H2,1-2H3,(H,29,37)(H,31,36)(H,32,38)
InChIKeyJGQVCSBKHNEKPV-UHFFFAOYSA-N
MW529.60 g/mol
LogP2.48
Rot. Bonds8

About N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 127047944) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID127047944
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC NameN-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C28H31N7O4/c1-33-18-22(14-24(33)27(37)29-7-8-35-9-11-39-12-10-35)32-28(38)25-15-21(17-34(25)2)31-26(36)23-13-19-5-3-4-6-20(19)16-30-23/h3-6,13-18H,7-12H2,1-2H3,(H,29,37)(H,31,36)(H,32,38)
InChIKeyJGQVCSBKHNEKPV-UHFFFAOYSA-N
XLogP2.48
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (CID 127047944) is N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc4ccccc4cn3)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is JGQVCSBKHNEKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-33-18-22(14-24(33)27(37)29-7-8-35-9-11-39-12-10-35)32-28(38)25-15-21(17-34(25)2)31-26(36)23-13-19-5-3-4-6-20(19)16-30-23/h3-6,13-18H,7-12H2,1-2H3,(H,29,37)(H,31,36)(H,32,38).
What are the key properties of N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 127047944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).