7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one

C15H18N4O3 — CID 135931380

IUPAC7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O3/c1-9-3-10(2)7-18(6-9)13-5-12-11(4-14(13)19(21)22)15(20)17-8-16-12/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,17,20)/t9-,10+
InChIKeyJZXHJXXYCFBFGD-AOOOYVTPSA-N
MW302.33 g/mol
LogP2.31
Rot. Bonds2

About 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one

7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one (PubChem CID 135931380) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
PubChem CID135931380
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESC[C@@H]1C[C@H](C)CN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O3/c1-9-3-10(2)7-18(6-9)13-5-12-11(4-14(13)19(21)22)15(20)17-8-16-12/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,17,20)/t9-,10+
InChIKeyJZXHJXXYCFBFGD-AOOOYVTPSA-N
XLogP2.31
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734
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
7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 136764509
7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137269933
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
N-butyl-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137263987
6-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137263083

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one (CID 135931380) is 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one is C[C@@H]1C[C@H](C)CN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1.
What is the InChIKey of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is JZXHJXXYCFBFGD-AOOOYVTPSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9-3-10(2)7-18(6-9)13-5-12-11(4-14(13)19(21)22)15(20)17-8-16-12/h4-5,8-10H,3,6-7H2,1-2H3,(H,16,17,20)/t9-,10+.
What are the key properties of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 302.33 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135931380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).