[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone

C26H27N5O3 — CID 42787798

IUPAC[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone
SMILESCC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)CC1
InChIInChI=1S/C26H27N5O3/c1-18-10-13-29(14-11-18)25-22-17-30(26(32)20-8-5-9-21(16-20)31(33)34)15-12-23(22)27-24(28-25)19-6-3-2-4-7-19/h2-9,16,18H,10-15,17H2,1H3
InChIKeyWOZMQOFEMGPJHT-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.49
Rot. Bonds4

About [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone

[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone (PubChem CID 42787798) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone
PubChem CID42787798
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone
SMILESCC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)CC1
InChIInChI=1S/C26H27N5O3/c1-18-10-13-29(14-11-18)25-22-17-30(26(32)20-8-5-9-21(16-20)31(33)34)15-12-23(22)27-24(28-25)19-6-3-2-4-7-19/h2-9,16,18H,10-15,17H2,1H3
InChIKeyWOZMQOFEMGPJHT-UHFFFAOYSA-N
XLogP4.49
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone
CID 7493438
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(4-butylphenyl)-[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42666191
(3-bromophenyl)-[4-(2,6-dimethylmorpholin-4-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42666083
(3-chlorophenyl)-[2-methyl-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7262567
N-(3-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42787876
1-[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylmethoxyethanone
CID 42787809
(3-methoxyphenyl)-[2-(4-methylpiperidin-1-yl)-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855482
(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786931
(4-bromophenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786935
(4-fluorophenyl)-(2-phenyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7360577
(3-methoxyphenyl)-[2-(4-methylpiperazin-1-yl)-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050638

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone (CID 42787798) is [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone is CC1CCN(c2nc(-c3ccccc3)nc3c2CN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)CC1.
What is the InChIKey of [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone?
The InChIKey is WOZMQOFEMGPJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-18-10-13-29(14-11-18)25-22-17-30(26(32)20-8-5-9-21(16-20)31(33)34)15-12-23(22)27-24(28-25)19-6-3-2-4-7-19/h2-9,16,18H,10-15,17H2,1H3.
What are the key properties of [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone?
[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone has a molecular weight of 457.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 42787798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).