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

C29H35N5O3 — CID 66686503

IUPACN-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCOCC2)c1=O
InChIInChI=1S/C29H35N5O3/c1-20-8-9-23(28(35)31-24-10-11-24)18-25(20)34-13-12-30-27(29(34)36)32-26(22-6-4-3-5-7-22)21(2)19-33-14-16-37-17-15-33/h3-9,12-13,18,21,24,26H,10-11,14-17,19H2,1-2H3,(H,30,32)(H,31,35)/t21-,26+/m0/s1
InChIKeyZLPPCRBIYNNFQT-HFZDXXHNSA-N
MW501.63 g/mol
LogP3.55
Rot. Bonds9

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

N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide (PubChem CID 66686503) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
PubChem CID66686503
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCOCC2)c1=O
InChIInChI=1S/C29H35N5O3/c1-20-8-9-23(28(35)31-24-10-11-24)18-25(20)34-13-12-30-27(29(34)36)32-26(22-6-4-3-5-7-22)21(2)19-33-14-16-37-17-15-33/h3-9,12-13,18,21,24,26H,10-11,14-17,19H2,1-2H3,(H,30,32)(H,31,35)/t21-,26+/m0/s1
InChIKeyZLPPCRBIYNNFQT-HFZDXXHNSA-N
XLogP3.55
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.55
H-Bond Donors ≤ 52
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-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide (CID 66686503) is N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-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-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCOCC2)c1=O.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
The InChIKey is ZLPPCRBIYNNFQT-HFZDXXHNSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-20-8-9-23(28(35)31-24-10-11-24)18-25(20)34-13-12-30-27(29(34)36)32-26(22-6-4-3-5-7-22)21(2)19-33-14-16-37-17-15-33/h3-9,12-13,18,21,24,26H,10-11,14-17,19H2,1-2H3,(H,30,32)(H,31,35)/t21-,26+/m0/s1.
What are the key properties of N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide?
N-cyclopropyl-4-methyl-3-[3-[[(1R,2S)-2-methyl-3-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 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-morpholin-4-yl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]benzamide is sourced from PubChem (CID 66686503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).