(3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide

C27H41N7O2 — CID 92889206

IUPAC(3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCn1c(=O)c(N2CCC[C@H](C(=O)NCCCN3CCC(N4CCCCC4)CC3)C2)nc2cccnc21
InChIInChI=1S/C27H41N7O2/c1-31-24-23(9-5-12-28-24)30-25(27(31)36)34-17-6-8-21(20-34)26(35)29-13-7-14-32-18-10-22(11-19-32)33-15-3-2-4-16-33/h5,9,12,21-22H,2-4,6-8,10-11,13-20H2,1H3,(H,29,35)/t21-/m0/s1
InChIKeyNJLJKKYYFMLQRI-NRFANRHFSA-N
MW495.67 g/mol
LogP2.00
Rot. Bonds7

About (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide

(3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 92889206) has the molecular formula C27H41N7O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide
PubChem CID92889206
Molecular FormulaC27H41N7O2
Molecular Weight495.67 g/mol
Exact Mass495.33
IUPAC Name(3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide
SMILESCn1c(=O)c(N2CCC[C@H](C(=O)NCCCN3CCC(N4CCCCC4)CC3)C2)nc2cccnc21
InChIInChI=1S/C27H41N7O2/c1-31-24-23(9-5-12-28-24)30-25(27(31)36)34-17-6-8-21(20-34)26(35)29-13-7-14-32-18-10-22(11-19-32)33-15-3-2-4-16-33/h5,9,12,21-22H,2-4,6-8,10-11,13-20H2,1H3,(H,29,35)/t21-/m0/s1
InChIKeyNJLJKKYYFMLQRI-NRFANRHFSA-N
XLogP2.00
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-3-carboxamide
CID 46324916
1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 50781359
(3S)-N-(furan-2-ylmethyl)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-3-carboxamide
CID 92869777
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-3-carboxamide
CID 50781586
(3R)-N-[(3-bromophenyl)methyl]-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-3-carboxamide
CID 92889225
1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 50781226
N-[3-(azepan-1-yl)propyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 46328210
1-(4-benzyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 50781449
N-cyclooctyl-1-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperidine-3-carboxamide
CID 46324894
1-[4-[(4-methylphenyl)methyl]-3-oxopyrido[2,3-b]pyrazin-2-yl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 50781590
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)piperidine-3-carboxamide
CID 46328213
1-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50781580

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide (CID 92889206) is (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide is Cn1c(=O)c(N2CCC[C@H](C(=O)NCCCN3CCC(N4CCCCC4)CC3)C2)nc2cccnc21.
What is the InChIKey of (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is NJLJKKYYFMLQRI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H41N7O2/c1-31-24-23(9-5-12-28-24)30-25(27(31)36)34-17-6-8-21(20-34)26(35)29-13-7-14-32-18-10-22(11-19-32)33-15-3-2-4-16-33/h5,9,12,21-22H,2-4,6-8,10-11,13-20H2,1H3,(H,29,35)/t21-/m0/s1.
What are the key properties of (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide?
(3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 495.67 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 92889206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).