(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone

C23H29N5O3 — CID 75157177

IUPAC(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone
SMILESCCc1nc2n(n1)C1(CCCCC1)C1CCCCC1N2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H29N5O3/c1-2-20-24-22-26(21(29)16-9-8-10-17(15-16)28(30)31)19-12-5-4-11-18(19)23(27(22)25-20)13-6-3-7-14-23/h8-10,15,18-19H,2-7,11-14H2,1H3
InChIKeyDEADVDVSJPEMSC-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.63
Rot. Bonds3

About (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone

(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone (PubChem CID 75157177) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone
PubChem CID75157177
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone
SMILESCCc1nc2n(n1)C1(CCCCC1)C1CCCCC1N2C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H29N5O3/c1-2-20-24-22-26(21(29)16-9-8-10-17(15-16)28(30)31)19-12-5-4-11-18(19)23(27(22)25-20)13-6-3-7-14-23/h8-10,15,18-19H,2-7,11-14H2,1H3
InChIKeyDEADVDVSJPEMSC-UHFFFAOYSA-N
XLogP4.63
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone with MolForge

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Related Compounds

(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone
CID 74069375
[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-phenylmethanone
CID 46269563
1-[2-(2-methylphenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
CID 74069304
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
(1R,6R,7R)-1-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98198110
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142
2-cyclopentylsulfanyl-1-(3-nitrophenyl)ethanone
CID 63115450
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637

Frequently Asked Questions

What is the IUPAC name of (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone (CID 75157177) is (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone is CCc1nc2n(n1)C1(CCCCC1)C1CCCCC1N2C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone?
The InChIKey is DEADVDVSJPEMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-2-20-24-22-26(21(29)16-9-8-10-17(15-16)28(30)31)19-12-5-4-11-18(19)23(27(22)25-20)13-6-3-7-14-23/h8-10,15,18-19H,2-7,11-14H2,1H3.
What are the key properties of (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone?
(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone has a molecular weight of 423.52 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 75157177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).