5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

C23H29ClN6O2 — CID 137415903

IUPAC5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC(C)n1cnnc1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C23H29ClN6O2/c1-14(2)30-13-25-28-18(30)12-29(3)11-16-9-15-10-17(24)20-19(21(15)32-16)23(27-22(31)26-20)7-5-4-6-8-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H2,26,27,31)
InChIKeyMXJJHARUUPJIKA-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.19
Rot. Bonds5

About 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415903) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415903
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCC(C)n1cnnc1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C23H29ClN6O2/c1-14(2)30-13-25-28-18(30)12-29(3)11-16-9-15-10-17(24)20-19(21(15)32-16)23(27-22(31)26-20)7-5-4-6-8-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H2,26,27,31)
InChIKeyMXJJHARUUPJIKA-UHFFFAOYSA-N
XLogP5.19
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415903) is 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is CC(C)n1cnnc1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is MXJJHARUUPJIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-14(2)30-13-25-28-18(30)12-29(3)11-16-9-15-10-17(24)20-19(21(15)32-16)23(27-22(31)26-20)7-5-4-6-8-23/h9-10,13-14H,4-8,11-12H2,1-3H3,(H2,26,27,31).
What are the key properties of 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 456.98 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).