N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide

C30H38N6O2 — CID 66689158

IUPACN-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN[C@@H](C)C2)c1=O
InChIInChI=1S/C30H38N6O2/c1-20-9-10-24(29(37)33-25-11-12-25)17-26(20)36-16-14-32-28(30(36)38)34-27(23-7-5-4-6-8-23)21(2)18-35-15-13-31-22(3)19-35/h4-10,14,16-17,21-22,25,27,31H,11-13,15,18-19H2,1-3H3,(H,32,34)(H,33,37)/t21-,22-,27+/m0/s1
InChIKeyGAVPDBDIWAIUGS-BCQCSXDESA-N
MW514.67 g/mol
LogP3.52
Rot. Bonds9

About N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide

N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide (PubChem CID 66689158) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
PubChem CID66689158
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN[C@@H](C)C2)c1=O
InChIInChI=1S/C30H38N6O2/c1-20-9-10-24(29(37)33-25-11-12-25)17-26(20)36-16-14-32-28(30(36)38)34-27(23-7-5-4-6-8-23)21(2)18-35-15-13-31-22(3)19-35/h4-10,14,16-17,21-22,25,27,31H,11-13,15,18-19H2,1-3H3,(H,32,34)(H,33,37)/t21-,22-,27+/m0/s1
InChIKeyGAVPDBDIWAIUGS-BCQCSXDESA-N
XLogP3.52
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide (CID 66689158) is N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN[C@@H](C)C2)c1=O.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
The InChIKey is GAVPDBDIWAIUGS-BCQCSXDESA-N. The full InChI is InChI=1S/C30H38N6O2/c1-20-9-10-24(29(37)33-25-11-12-25)17-26(20)36-16-14-32-28(30(36)38)34-27(23-7-5-4-6-8-23)21(2)18-35-15-13-31-22(3)19-35/h4-10,14,16-17,21-22,25,27,31H,11-13,15,18-19H2,1-3H3,(H,32,34)(H,33,37)/t21-,22-,27+/m0/s1.
What are the key properties of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide has a molecular weight of 514.67 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-[(3S)-3-methylpiperazin-1-yl]-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide is sourced from PubChem (CID 66689158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).