2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide

C29H37N5O2 — CID 175508745

IUPAC2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(-c2c(C)c(C)n(C(N)=O)c2C)c1
InChIInChI=1S/C29H37N5O2/c1-18-10-11-25(33-14-12-32(6)13-15-33)17-26(18)28(35)31-20(3)23-8-7-9-24(16-23)27-19(2)21(4)34(22(27)5)29(30)36/h7-11,16-17,20H,12-15H2,1-6H3,(H2,30,36)(H,31,35)/t20-/m1/s1
InChIKeyHDPNFLUSRBHONF-HXUWFJFHSA-N
MW487.65 g/mol
LogP4.56
Rot. Bonds5

About 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide

2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide (PubChem CID 175508745) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide.

Molecular Properties

Compound Name2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide
PubChem CID175508745
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide
SMILESCc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(-c2c(C)c(C)n(C(N)=O)c2C)c1
InChIInChI=1S/C29H37N5O2/c1-18-10-11-25(33-14-12-32(6)13-15-33)17-26(18)28(35)31-20(3)23-8-7-9-24(16-23)27-19(2)21(4)34(22(27)5)29(30)36/h7-11,16-17,20H,12-15H2,1-6H3,(H2,30,36)(H,31,35)/t20-/m1/s1
InChIKeyHDPNFLUSRBHONF-HXUWFJFHSA-N
XLogP4.56
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]benzamide
CID 165115886
4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
CID 165115795
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-[3-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]benzamide
CID 165115986
N-[(1R)-1-[3-(1,2-dihydroxyethyl)phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165115783
2-methyl-5-(4-methylpiperazin-1-yl)-N-[(1R)-1-[3-[3-(morpholine-4-carbonyl)phenyl]phenyl]ethyl]benzamide
CID 165116284
N-[(1R)-1-[3-[3-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 172511816
2-methyl-N-[(1R)-1-[3-[3-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide;hydrochloride
CID 165115845
2-methyl-N-[1-[3-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]phenyl]ethyl]-5-(4-methylpiperazin-1-yl)benzamide
CID 167225758
N-[(1R)-1-(4-bromophenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116022
N-[(1R)-1-(3-methoxy-5-phenylphenyl)ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116202
N-[(1R)-1-[3-[3-(2-hydroxyethylamino)-3-oxopropyl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 165116065
N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 167225949

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide?
The IUPAC name of 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide (CID 175508745) is 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide.
What is the SMILES notation for 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide?
The canonical SMILES for 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide is Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(-c2c(C)c(C)n(C(N)=O)c2C)c1.
What is the InChIKey of 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide?
The InChIKey is HDPNFLUSRBHONF-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-18-10-11-25(33-14-12-32(6)13-15-33)17-26(18)28(35)31-20(3)23-8-7-9-24(16-23)27-19(2)21(4)34(22(27)5)29(30)36/h7-11,16-17,20H,12-15H2,1-6H3,(H2,30,36)(H,31,35)/t20-/m1/s1.
What are the key properties of 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide?
2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]pyrrole-1-carboxamide is sourced from PubChem (CID 175508745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).