7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one

C21H29N5O4 — CID 137269933

IUPAC7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESCC1CN(CCC2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)CC(C)O1
InChIInChI=1S/C21H29N5O4/c1-14-11-24(12-15(2)30-14)6-3-16-4-7-25(8-5-16)19-10-18-17(9-20(19)26(28)29)21(27)23-13-22-18/h9-10,13-16H,3-8,11-12H2,1-2H3,(H,22,23,27)
InChIKeyDZONRXJBSWHPQT-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.55
Rot. Bonds5

About 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one

7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (PubChem CID 137269933) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
PubChem CID137269933
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESCC1CN(CCC2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)CC(C)O1
InChIInChI=1S/C21H29N5O4/c1-14-11-24(12-15(2)30-14)6-3-16-4-7-25(8-5-16)19-10-18-17(9-20(19)26(28)29)21(27)23-13-22-18/h9-10,13-16H,3-8,11-12H2,1-2H3,(H,22,23,27)
InChIKeyDZONRXJBSWHPQT-UHFFFAOYSA-N
XLogP2.55
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711
2,6-dimethyl-4-[2-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]ethyl]morpholine
CID 133338629
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137263987

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (CID 137269933) is 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is CC1CN(CCC2CCN(c3cc4nc[nH]c(=O)c4cc3[N+](=O)[O-])CC2)CC(C)O1.
What is the InChIKey of 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is DZONRXJBSWHPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-14-11-24(12-15(2)30-14)6-3-16-4-7-25(8-5-16)19-10-18-17(9-20(19)26(28)29)21(27)23-13-22-18/h9-10,13-16H,3-8,11-12H2,1-2H3,(H,22,23,27).
What are the key properties of 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 415.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137269933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).