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

C34H37N9O4S — CID 11093600

IUPACN-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C34H37N9O4S/c1-40-20-25(15-28(40)32(45)35-8-9-43-10-12-48-13-11-43)38-34(47)30-17-26(21-42(30)3)39-33(46)29-16-24(19-41(29)2)37-31(44)27-14-22-6-4-5-7-23(22)18-36-27/h4-7,14-21H,8-13H2,1-3H3,(H,35,45)(H,37,44)(H,38,47)(H,39,46)
InChIKeyISUQRVUBWUHZDD-UHFFFAOYSA-N
MW667.80 g/mol
LogP3.79
Rot. Bonds10

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

N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 11093600) has the molecular formula C34H37N9O4S and a molecular weight of 667.80 g/mol. Its IUPAC name is N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID11093600
Molecular FormulaC34H37N9O4S
Molecular Weight667.80 g/mol
Exact Mass667.27
IUPAC NameN-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1
InChIInChI=1S/C34H37N9O4S/c1-40-20-25(15-28(40)32(45)35-8-9-43-10-12-48-13-11-43)38-34(47)30-17-26(21-42(30)3)39-33(46)29-16-24(19-41(29)2)37-31(44)27-14-22-6-4-5-7-23(22)18-36-27/h4-7,14-21H,8-13H2,1-3H3,(H,35,45)(H,37,44)(H,38,47)(H,39,46)
InChIKeyISUQRVUBWUHZDD-UHFFFAOYSA-N
XLogP3.79
TPSA147.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.80
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

Mgb-bp-3
CID 23730143
1-methyl-N-[1-methyl-5-(2-morpholinoethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(4-pyridyl)vinyl]benzoyl]amino]pyrrole-2-carboxamide
CID 23730503
(2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]pyrrolidine-2-carboxamide
CID 58768659
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10886888
1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 56839169
1-methyl-N-(2-morpholin-4-ylethyl)-4-[[1-propan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 56839170
4-[[1-butan-2-yl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 56839380
(2S)-1-(isoquinoline-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 76336153
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 127047568
N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 127047944
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(quinoline-3-carboximidoylamino)pyrrole-2-carboxamide
CID 145951252
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(quinoline-3-carboximidoylamino)pyrrole-2-carboxamide
CID 145957031

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (CID 11093600) is N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCN1CCSCC1.
What is the InChIKey of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is ISUQRVUBWUHZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N9O4S/c1-40-20-25(15-28(40)32(45)35-8-9-43-10-12-48-13-11-43)38-34(47)30-17-26(21-42(30)3)39-33(46)29-16-24(19-41(29)2)37-31(44)27-14-22-6-4-5-7-23(22)18-36-27/h4-7,14-21H,8-13H2,1-3H3,(H,35,45)(H,37,44)(H,38,47)(H,39,46).
What are the key properties of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 667.80 g/mol, XLogP of 3.79, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 11093600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).