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

C29H35N5O3 — CID 66689075

IUPACN-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CC[C@H](O)C2)c1=O
InChIInChI=1S/C29H35N5O3/c1-19-8-9-22(28(36)31-23-10-11-23)16-25(19)34-15-13-30-27(29(34)37)32-26(21-6-4-3-5-7-21)20(2)17-33-14-12-24(35)18-33/h3-9,13,15-16,20,23-24,26,35H,10-12,14,17-18H2,1-2H3,(H,30,32)(H,31,36)/t20-,24-,26+/m0/s1
InChIKeyZFWMVMRERXXHOE-OCDQVXHZSA-N
MW501.63 g/mol
LogP3.29
Rot. Bonds9

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

N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (PubChem CID 66689075) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
PubChem CID66689075
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CC[C@H](O)C2)c1=O
InChIInChI=1S/C29H35N5O3/c1-19-8-9-22(28(36)31-23-10-11-23)16-25(19)34-15-13-30-27(29(34)37)32-26(21-6-4-3-5-7-21)20(2)17-33-14-12-24(35)18-33/h3-9,13,15-16,20,23-24,26,35H,10-12,14,17-18H2,1-2H3,(H,30,32)(H,31,36)/t20-,24-,26+/m0/s1
InChIKeyZFWMVMRERXXHOE-OCDQVXHZSA-N
XLogP3.29
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-3-[3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66685987
N-cyclopropyl-4-methyl-3-[3-[[(1R,2R)-2-methyl-1-(3-methylphenyl)-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
CID 66690535
3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 66689428
N-cyclopropyl-3-[3-[[(1R,2S)-3-(diethylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689057
N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66686032
N-cyclopropyl-4-methyl-3-[2-oxo-3-(1-phenylpropylamino)pyrazin-1-yl]benzamide
CID 77178772
N-cyclopropyl-3-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689045
N-cyclopropyl-3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690094
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
N-cyclopropyl-4-methyl-3-[2-oxo-3-[(2-phenylphenyl)methylamino]pyrazin-1-yl]benzamide
CID 66689632
N-cyclopropyl-4-methyl-3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxopyrazin-1-yl]benzamide
CID 66688605
N-cyclopropyl-3-[3-[(3-methoxyphenyl)methylamino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689876

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (CID 66689075) is N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CC[C@H](O)C2)c1=O.
What is the InChIKey of N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The InChIKey is ZFWMVMRERXXHOE-OCDQVXHZSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-19-8-9-22(28(36)31-23-10-11-23)16-25(19)34-15-13-30-27(29(34)37)32-26(21-6-4-3-5-7-21)20(2)17-33-14-12-24(35)18-33/h3-9,13,15-16,20,23-24,26,35H,10-12,14,17-18H2,1-2H3,(H,30,32)(H,31,36)/t20-,24-,26+/m0/s1.
What are the key properties of N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide has a molecular weight of 501.63 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-[[(1R,2S)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 66689075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).