1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one

C23H35N5O3 — CID 50745267

IUPAC1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1c2nc(C(=O)N3CCOCC3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C23H35N5O3/c1-16(2)20(29)27-18-9-5-4-8-17(18)23(10-6-3-7-11-23)28-22(27)24-19(25-28)21(30)26-12-14-31-15-13-26/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyIKYGJUDNJJBBPJ-MSOLQXFVSA-N
MW429.57 g/mol
LogP2.97
Rot. Bonds2

About 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one

1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one (PubChem CID 50745267) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one
PubChem CID50745267
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1c2nc(C(=O)N3CCOCC3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C23H35N5O3/c1-16(2)20(29)27-18-9-5-4-8-17(18)23(10-6-3-7-11-23)28-22(27)24-19(25-28)21(30)26-12-14-31-15-13-26/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyIKYGJUDNJJBBPJ-MSOLQXFVSA-N
XLogP2.97
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one (CID 50745267) is 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1c2nc(C(=O)N3CCOCC3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
The InChIKey is IKYGJUDNJJBBPJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-16(2)20(29)27-18-9-5-4-8-17(18)23(10-6-3-7-11-23)28-22(27)24-19(25-28)21(30)26-12-14-31-15-13-26/h16-18H,3-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one?
1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one has a molecular weight of 429.57 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 50745267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).