N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide

C29H32N4O2 — CID 67262252

IUPACN,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
SMILESCc1cc(C)c2cccc(C(=O)N(C)[C@H](CCNC(=O)c3cccn3C)Cc3ccccc3)c2n1
InChIInChI=1S/C29H32N4O2/c1-20-18-21(2)31-27-24(20)12-8-13-25(27)29(35)33(4)23(19-22-10-6-5-7-11-22)15-16-30-28(34)26-14-9-17-32(26)3/h5-14,17-18,23H,15-16,19H2,1-4H3,(H,30,34)/t23-/m1/s1
InChIKeyQREQWJXQMSMONG-HSZRJFAPSA-N
MW468.60 g/mol
LogP4.69
Rot. Bonds8

About N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide

N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide (PubChem CID 67262252) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
PubChem CID67262252
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide
SMILESCc1cc(C)c2cccc(C(=O)N(C)[C@H](CCNC(=O)c3cccn3C)Cc3ccccc3)c2n1
InChIInChI=1S/C29H32N4O2/c1-20-18-21(2)31-27-24(20)12-8-13-25(27)29(35)33(4)23(19-22-10-6-5-7-11-22)15-16-30-28(34)26-14-9-17-32(26)3/h5-14,17-18,23H,15-16,19H2,1-4H3,(H,30,34)/t23-/m1/s1
InChIKeyQREQWJXQMSMONG-HSZRJFAPSA-N
XLogP4.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?
The IUPAC name of N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide (CID 67262252) is N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide.
What is the SMILES notation for N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?
The canonical SMILES for N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide is Cc1cc(C)c2cccc(C(=O)N(C)[C@H](CCNC(=O)c3cccn3C)Cc3ccccc3)c2n1.
What is the InChIKey of N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?
The InChIKey is QREQWJXQMSMONG-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20-18-21(2)31-27-24(20)12-8-13-25(27)29(35)33(4)23(19-22-10-6-5-7-11-22)15-16-30-28(34)26-14-9-17-32(26)3/h5-14,17-18,23H,15-16,19H2,1-4H3,(H,30,34)/t23-/m1/s1.
What are the key properties of N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide?
N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,4-trimethyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]quinoline-8-carboxamide is sourced from PubChem (CID 67262252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).