N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide

C30H37N5O3 — CID 66686032

IUPACN-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
SMILESCOc1ccccc1[C@H](Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)[C@@H](C)CN1CCCC1
InChIInChI=1S/C30H37N5O3/c1-20-10-11-22(29(36)32-23-12-13-23)18-25(20)35-17-14-31-28(30(35)37)33-27(21(2)19-34-15-6-7-16-34)24-8-4-5-9-26(24)38-3/h4-5,8-11,14,17-18,21,23,27H,6-7,12-13,15-16,19H2,1-3H3,(H,31,33)(H,32,36)/t21-,27+/m0/s1
InChIKeyKDYWROZVKVXNAA-KDYSTLNUSA-N
MW515.66 g/mol
LogP4.33
Rot. Bonds10

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

N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (PubChem CID 66686032) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
PubChem CID66686032
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC NameN-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
SMILESCOc1ccccc1[C@H](Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)[C@@H](C)CN1CCCC1
InChIInChI=1S/C30H37N5O3/c1-20-10-11-22(29(36)32-23-12-13-23)18-25(20)35-17-14-31-28(30(35)37)33-27(21(2)19-34-15-6-7-16-34)24-8-4-5-9-26(24)38-3/h4-5,8-11,14,17-18,21,23,27H,6-7,12-13,15-16,19H2,1-3H3,(H,31,33)(H,32,36)/t21-,27+/m0/s1
InChIKeyKDYWROZVKVXNAA-KDYSTLNUSA-N
XLogP4.33
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
N-cyclopropyl-3-[3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66685987
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-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-3-[3-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689260
N-cyclopropyl-3-[3-[(3-methoxyphenyl)methylamino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689876
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 66689514

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (CID 66686032) is N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is COc1ccccc1[C@H](Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)[C@@H](C)CN1CCCC1.
What is the InChIKey of N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
The InChIKey is KDYWROZVKVXNAA-KDYSTLNUSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-20-10-11-22(29(36)32-23-12-13-23)18-25(20)35-17-14-31-28(30(35)37)33-27(21(2)19-34-15-6-7-16-34)24-8-4-5-9-26(24)38-3/h4-5,8-11,14,17-18,21,23,27H,6-7,12-13,15-16,19H2,1-3H3,(H,31,33)(H,32,36)/t21-,27+/m0/s1.
What are the key properties of N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?
N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide has a molecular weight of 515.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-[[(1R,2S)-1-(2-methoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 66686032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).