4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one

C22H22N6O3 — CID 16653260

IUPAC4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one
SMILESNc1nc(N2CCCCC2)nc2nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)C(=O)CCC3
InChIInChI=1S/C22H22N6O3/c23-20-19-17(13-7-9-14(10-8-13)28(30)31)18-15(5-4-6-16(18)29)24-21(19)26-22(25-20)27-11-2-1-3-12-27/h7-10H,1-6,11-12H2,(H2,23,24,25,26)
InChIKeySMLZHFZHAYRJOR-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.69
Rot. Bonds3

About 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one

4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one (PubChem CID 16653260) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one.

Molecular Properties

Compound Name4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one
PubChem CID16653260
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one
SMILESNc1nc(N2CCCCC2)nc2nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)C(=O)CCC3
InChIInChI=1S/C22H22N6O3/c23-20-19-17(13-7-9-14(10-8-13)28(30)31)18-15(5-4-6-16(18)29)24-21(19)26-22(25-20)27-11-2-1-3-12-27/h7-10H,1-6,11-12H2,(H2,23,24,25,26)
InChIKeySMLZHFZHAYRJOR-UHFFFAOYSA-N
XLogP3.69
TPSA128.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one?
The IUPAC name of 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one (CID 16653260) is 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one.
What is the SMILES notation for 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one?
The canonical SMILES for 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one is Nc1nc(N2CCCCC2)nc2nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)C(=O)CCC3.
What is the InChIKey of 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one?
The InChIKey is SMLZHFZHAYRJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-20-19-17(13-7-9-14(10-8-13)28(30)31)18-15(5-4-6-16(18)29)24-21(19)26-22(25-20)27-11-2-1-3-12-27/h7-10H,1-6,11-12H2,(H2,23,24,25,26).
What are the key properties of 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one?
4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one has a molecular weight of 418.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-nitrophenyl)-2-piperidin-1-yl-8,9-dihydro-7H-pyrimido[4,5-b]quinolin-6-one is sourced from PubChem (CID 16653260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).