1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide

C27H35N5O3 — CID 50781590

IUPAC1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(N3CCCC(C(=O)NCCCOC(C)C)C3)nc3cccnc32)cc1
InChIInChI=1S/C27H35N5O3/c1-19(2)35-16-6-14-29-26(33)22-7-5-15-31(18-22)25-27(34)32(17-21-11-9-20(3)10-12-21)24-23(30-25)8-4-13-28-24/h4,8-13,19,22H,5-7,14-18H2,1-3H3,(H,29,33)
InChIKeyOTVFKYKHRDKWGA-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.30
Rot. Bonds9

About 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide

1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide (PubChem CID 50781590) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
PubChem CID50781590
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
SMILESCc1ccc(Cn2c(=O)c(N3CCCC(C(=O)NCCCOC(C)C)C3)nc3cccnc32)cc1
InChIInChI=1S/C27H35N5O3/c1-19(2)35-16-6-14-29-26(33)22-7-5-15-31(18-22)25-27(34)32(17-21-11-9-20(3)10-12-21)24-23(30-25)8-4-13-28-24/h4,8-13,19,22H,5-7,14-18H2,1-3H3,(H,29,33)
InChIKeyOTVFKYKHRDKWGA-UHFFFAOYSA-N
XLogP3.30
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 50781449
(3S)-N-[2-(furan-2-yl)ethyl]-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92869817
(3S)-N-cyclooctyl-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92869797
N-[(2-chlorophenyl)methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 46259573
(3S)-N-[(2-methoxyphenyl)methyl]-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889292
(3S)-N-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889280
(3R)-N-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889279
(3S)-N-(2-chlorophenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 92889244
N-(3,5-dimethylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 50781351
1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 46324928
1-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50781580
N-(3-methylphenyl)-1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]piperidine-3-carboxamide
CID 50781641

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The IUPAC name of 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide (CID 50781590) is 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide is Cc1ccc(Cn2c(=O)c(N3CCCC(C(=O)NCCCOC(C)C)C3)nc3cccnc32)cc1.
What is the InChIKey of 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
The InChIKey is OTVFKYKHRDKWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-19(2)35-16-6-14-29-26(33)22-7-5-15-31(18-22)25-27(34)32(17-21-11-9-20(3)10-12-21)24-23(30-25)8-4-13-28-24/h4,8-13,19,22H,5-7,14-18H2,1-3H3,(H,29,33).
What are the key properties of 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide?
1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide is sourced from PubChem (CID 50781590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).