6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H21N5O3 — CID 135946300

IUPAC6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c[nH]c3cccc([N+](=O)[O-])c13)CC2
InChIInChI=1S/C19H21N5O3/c1-11(2)18-21-14-6-7-23(10-13(14)19(25)22-18)9-12-8-20-15-4-3-5-16(17(12)15)24(26)27/h3-5,8,11,20H,6-7,9-10H2,1-2H3,(H,21,22,25)
InChIKeyBWMLSMHEZTXCHN-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.84
Rot. Bonds4

About 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946300) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135946300
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c[nH]c3cccc([N+](=O)[O-])c13)CC2
InChIInChI=1S/C19H21N5O3/c1-11(2)18-21-14-6-7-23(10-13(14)19(25)22-18)9-12-8-20-15-4-3-5-16(17(12)15)24(26)27/h3-5,8,11,20H,6-7,9-10H2,1-2H3,(H,21,22,25)
InChIKeyBWMLSMHEZTXCHN-UHFFFAOYSA-N
XLogP2.84
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-[(7-methyl-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861672
2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135917648
6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860895
6-[(3-tert-butyl-2-hydroxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919185
2-(4-chlorophenyl)-7-[(4-nitro-1H-indol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930947
7-[(7-methyl-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866884
2-propan-2-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944880
6-[(5-phenylfuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943361
6-[(3-fluoro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918965
6-[(2-fluoro-5-methoxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917848
2-propan-2-yl-6-[(2-thiophen-3-yl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947180
7-(1H-indol-7-ylmethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867044

Frequently Asked Questions

What is the IUPAC name of 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946300) is 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1c[nH]c3cccc([N+](=O)[O-])c13)CC2.
What is the InChIKey of 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BWMLSMHEZTXCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-11(2)18-21-14-6-7-23(10-13(14)19(25)22-18)9-12-8-20-15-4-3-5-16(17(12)15)24(26)27/h3-5,8,11,20H,6-7,9-10H2,1-2H3,(H,21,22,25).
What are the key properties of 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 367.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).