[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

C29H26N6O4 — CID 42874871

IUPAC[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C29H26N6O4/c1-2-5-24-30-27(33-14-16-34(17-15-33)29(36)20-10-12-23(13-11-20)35(37)38)25-26(32-39-28(25)31-24)22-9-8-19-6-3-4-7-21(19)18-22/h3-4,6-13,18H,2,5,14-17H2,1H3
InChIKeyBXXMRACGULWNGJ-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.26
Rot. Bonds6

About [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 42874871) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID42874871
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCCCc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1
InChIInChI=1S/C29H26N6O4/c1-2-5-24-30-27(33-14-16-34(17-15-33)29(36)20-10-12-23(13-11-20)35(37)38)25-26(32-39-28(25)31-24)22-9-8-19-6-3-4-7-21(19)18-22/h3-4,6-13,18H,2,5,14-17H2,1H3
InChIKeyBXXMRACGULWNGJ-UHFFFAOYSA-N
XLogP5.26
TPSA118.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.26
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-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 46076795
[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076487
N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42875084
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874921
[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46076674
[4-(6-butyl-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 42875002
[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42874997
(2-bromophenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42874814
2,2-dimethyl-1-[4-[6-(2-methylpropyl)-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42874891
[4-(11-ethyl-5-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42800119
[4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42875013
1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874924

Frequently Asked Questions

What is the IUPAC name of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 42874871) is [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is CCCc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2c(-c3ccc4ccccc4c3)noc2n1.
What is the InChIKey of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is BXXMRACGULWNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-2-5-24-30-27(33-14-16-34(17-15-33)29(36)20-10-12-23(13-11-20)35(37)38)25-26(32-39-28(25)31-24)22-9-8-19-6-3-4-7-21(19)18-22/h3-4,6-13,18H,2,5,14-17H2,1H3.
What are the key properties of [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 522.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 42874871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).