[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone

C21H32N4O — CID 23612443

IUPAC[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone
SMILESCC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)C1CC1
InChIInChI=1S/C21H32N4O/c1-14(2)18-22-20-24(19(26)15-10-11-15)17-9-5-4-8-16(17)21(25(20)23-18)12-6-3-7-13-21/h14-17H,3-13H2,1-2H3/t16-,17+/m1/s1
InChIKeySXKWSUWWDOJKHY-SJORKVTESA-N
MW356.51 g/mol
LogP4.38
Rot. Bonds2

About [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone

[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone (PubChem CID 23612443) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone
PubChem CID23612443
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone
SMILESCC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)C1CC1
InChIInChI=1S/C21H32N4O/c1-14(2)18-22-20-24(19(26)15-10-11-15)17-9-5-4-8-16(17)21(25(20)23-18)12-6-3-7-13-21/h14-17H,3-13H2,1-2H3/t16-,17+/m1/s1
InChIKeySXKWSUWWDOJKHY-SJORKVTESA-N
XLogP4.38
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone?
The IUPAC name of [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone (CID 23612443) is [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone?
The canonical SMILES for [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone is CC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)C1CC1.
What is the InChIKey of [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone?
The InChIKey is SXKWSUWWDOJKHY-SJORKVTESA-N. The full InChI is InChI=1S/C21H32N4O/c1-14(2)18-22-20-24(19(26)15-10-11-15)17-9-5-4-8-16(17)21(25(20)23-18)12-6-3-7-13-21/h14-17H,3-13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone?
[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone has a molecular weight of 356.51 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 23612443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).