(5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H24ClN5O3 — CID 136875573

IUPAC(5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[nH]c(=O)c21
InChIInChI=1S/C21H24ClN5O3/c1-11-5-4-8-27(10-11)21-25-18-17(20(30)26-21)13(9-16(28)24-18)19(29)23-15-7-3-6-14(22)12(15)2/h3,6-7,11,13H,4-5,8-10H2,1-2H3,(H,23,29)(H2,24,25,26,28,30)/t11-,13-/m0/s1
InChIKeyHOSWXRRNSFIYSM-AAEUAGOBSA-N
MW429.91 g/mol
LogP3.03
Rot. Bonds3

About (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875573) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID136875573
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name(5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[nH]c(=O)c21
InChIInChI=1S/C21H24ClN5O3/c1-11-5-4-8-27(10-11)21-25-18-17(20(30)26-21)13(9-16(28)24-18)19(29)23-15-7-3-6-14(22)12(15)2/h3,6-7,11,13H,4-5,8-10H2,1-2H3,(H,23,29)(H2,24,25,26,28,30)/t11-,13-/m0/s1
InChIKeyHOSWXRRNSFIYSM-AAEUAGOBSA-N
XLogP3.03
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

(5S)-N-(2,3-dichlorophenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875570
(5S)-N-(2-chlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875523
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875540
(5R)-N-(3-chloro-4-methylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742721
(5R)-N-(3-chlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027956
(5S)-N-(3-methylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742710
(5S)-N-(3-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875495
(5S)-N-(2,5-dimethylphenyl)-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136742728
N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994462
N-(3,5-dichlorophenyl)-2-(3-methylpiperidin-1-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994746
(5R)-N-(3,5-dichlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027993
(5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 137027988

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875573) is (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[nH]c(=O)c21.
What is the InChIKey of (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is HOSWXRRNSFIYSM-AAEUAGOBSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-11-5-4-8-27(10-11)21-25-18-17(20(30)26-21)13(9-16(28)24-18)19(29)23-15-7-3-6-14(22)12(15)2/h3,6-7,11,13H,4-5,8-10H2,1-2H3,(H,23,29)(H2,24,25,26,28,30)/t11-,13-/m0/s1.
What are the key properties of (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
(5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 429.91 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).