7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide

C28H30N4O3 — CID 67247091

IUPAC7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)N(C)[C@H](CCNC(=O)c3cccn3C)Cc3ccccc3)cncc2c1
InChIInChI=1S/C28H30N4O3/c1-31-15-7-10-26(31)27(33)30-14-13-22(16-20-8-5-4-6-9-20)32(2)28(34)25-19-29-18-21-17-23(35-3)11-12-24(21)25/h4-12,15,17-19,22H,13-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1
InChIKeyNBZQXVVEYCUNEH-JOCHJYFZSA-N
MW470.57 g/mol
LogP4.09
Rot. Bonds9

About 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide

7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide (PubChem CID 67247091) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide
PubChem CID67247091
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide
SMILESCOc1ccc2c(C(=O)N(C)[C@H](CCNC(=O)c3cccn3C)Cc3ccccc3)cncc2c1
InChIInChI=1S/C28H30N4O3/c1-31-15-7-10-26(31)27(33)30-14-13-22(16-20-8-5-4-6-9-20)32(2)28(34)25-19-29-18-21-17-23(35-3)11-12-24(21)25/h4-12,15,17-19,22H,13-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1
InChIKeyNBZQXVVEYCUNEH-JOCHJYFZSA-N
XLogP4.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67247731
5-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1H-indazole-3-carboxamide
CID 67247491
N,2-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1,6-naphthyridine-3-carboxamide
CID 67261697
N,2,5-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 67260802
N,1-dimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]indazole-4-carboxamide
CID 67262265
N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67262252
N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]-1,8-naphthyridine-4-carboxamide
CID 53250073
N,2-dimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
CID 67247486
3,5-difluoro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 67261664
4,6-dichloro-N-methyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 87324298
4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
CID 87329161
N,1,3-trimethyl-N-[4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]indole-4-carboxamide
CID 77254056

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide?
The IUPAC name of 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide (CID 67247091) is 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide?
The canonical SMILES for 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide is COc1ccc2c(C(=O)N(C)[C@H](CCNC(=O)c3cccn3C)Cc3ccccc3)cncc2c1.
What is the InChIKey of 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide?
The InChIKey is NBZQXVVEYCUNEH-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-31-15-7-10-26(31)27(33)30-14-13-22(16-20-8-5-4-6-9-20)32(2)28(34)25-19-29-18-21-17-23(35-3)11-12-24(21)25/h4-12,15,17-19,22H,13-14,16H2,1-3H3,(H,30,33)/t22-/m1/s1.
What are the key properties of 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide?
7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 67247091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).