2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide

C30H31N7O2 — CID 176991777

IUPAC2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc3c(c2)NC[C@@H]([C@H](NC[C@H](C)c2ccc(C#N)cc2)c2ccccc2)O3)cn1
InChIInChI=1S/C30H31N7O2/c1-20(22-10-8-21(13-31)9-11-22)14-34-29(23-6-4-3-5-7-23)27-17-33-26-12-24(15-35-30(26)39-27)25-16-36-37(18-25)19-28(38)32-2/h3-12,15-16,18,20,27,29,33-34H,14,17,19H2,1-2H3,(H,32,38)/t20-,27-,29+/m0/s1
InChIKeyKBQZALZHPGMKKU-AVBDLTBHSA-N
MW521.63 g/mol
LogP3.87
Rot. Bonds9

About 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide

2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 176991777) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
PubChem CID176991777
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(-c2cnc3c(c2)NC[C@@H]([C@H](NC[C@H](C)c2ccc(C#N)cc2)c2ccccc2)O3)cn1
InChIInChI=1S/C30H31N7O2/c1-20(22-10-8-21(13-31)9-11-22)14-34-29(23-6-4-3-5-7-23)27-17-33-26-12-24(15-35-30(26)39-27)25-16-36-37(18-25)19-28(38)32-2/h3-12,15-16,18,20,27,29,33-34H,14,17,19H2,1-2H3,(H,32,38)/t20-,27-,29+/m0/s1
InChIKeyKBQZALZHPGMKKU-AVBDLTBHSA-N
XLogP3.87
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide (CID 176991777) is 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(-c2cnc3c(c2)NC[C@@H]([C@H](NC[C@H](C)c2ccc(C#N)cc2)c2ccccc2)O3)cn1.
What is the InChIKey of 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is KBQZALZHPGMKKU-AVBDLTBHSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-20(22-10-8-21(13-31)9-11-22)14-34-29(23-6-4-3-5-7-23)27-17-33-26-12-24(15-35-30(26)39-27)25-16-36-37(18-25)19-28(38)32-2/h3-12,15-16,18,20,27,29,33-34H,14,17,19H2,1-2H3,(H,32,38)/t20-,27-,29+/m0/s1.
What are the key properties of 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide?
2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 521.63 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-[(R)-[[(2R)-2-(4-cyanophenyl)propyl]amino]-phenylmethyl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 176991777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).