4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C26H29N5O4 — CID 42870599

IUPAC4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)c1
InChIInChI=1S/C26H29N5O4/c1-34-20-9-7-10-21(16-20)35-25-22-18-29(17-19-8-3-4-11-24(19)31(32)33)15-12-23(22)27-26(28-25)30-13-5-2-6-14-30/h3-4,7-11,16H,2,5-6,12-15,17-18H2,1H3
InChIKeyHSKIWWDUSMYBLG-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.73
Rot. Bonds7

About 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 42870599) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID42870599
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)c1
InChIInChI=1S/C26H29N5O4/c1-34-20-9-7-10-21(16-20)35-25-22-18-29(17-19-8-3-4-11-24(19)31(32)33)15-12-23(22)27-26(28-25)30-13-5-2-6-14-30/h3-4,7-11,16H,2,5-6,12-15,17-18H2,1H3
InChIKeyHSKIWWDUSMYBLG-UHFFFAOYSA-N
XLogP4.73
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[4-(2-fluorophenoxy)-6-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072363
4-(2-methoxyphenoxy)-6-[(4-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072280
6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46072246
cyclopropyl-[4-(3-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871076
4-[4-(3-methoxyphenoxy)-6-(thiophen-2-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072235
4-[4-(3-methoxyphenoxy)-6-(thiophen-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072447
4-[4-(3-methoxyphenoxy)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]morpholine
CID 46072228
3-[(4-phenoxy-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 42870721
1-(3-methoxyphenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 782035
[4-(3-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 42871270
1-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073656
[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 46050294

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 42870599) is 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1cccc(Oc2nc(N3CCCCC3)nc3c2CN(Cc2ccccc2[N+](=O)[O-])CC3)c1.
What is the InChIKey of 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is HSKIWWDUSMYBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-34-20-9-7-10-21(16-20)35-25-22-18-29(17-19-8-3-4-11-24(19)31(32)33)15-12-23(22)27-26(28-25)30-13-5-2-6-14-30/h3-4,7-11,16H,2,5-6,12-15,17-18H2,1H3.
What are the key properties of 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 475.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenoxy)-6-[(2-nitrophenyl)methyl]-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 42870599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).