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

C24H30ClN5O2 — CID 137416818

IUPAC5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCc1nn(C)c(C)c1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C24H30ClN5O2/c1-14-18(15(2)30(4)28-14)13-29(3)12-17-10-16-11-19(25)21-20(22(16)32-17)24(27-23(31)26-21)8-6-5-7-9-24/h10-11H,5-9,12-13H2,1-4H3,(H2,26,27,31)
InChIKeySGWWODBNFPWKGE-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.36
Rot. Bonds4

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

5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137416818) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137416818
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCc1nn(C)c(C)c1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C24H30ClN5O2/c1-14-18(15(2)30(4)28-14)13-29(3)12-17-10-16-11-19(25)21-20(22(16)32-17)24(27-23(31)26-21)8-6-5-7-9-24/h10-11H,5-9,12-13H2,1-4H3,(H2,26,27,31)
InChIKeySGWWODBNFPWKGE-UHFFFAOYSA-N
XLogP5.36
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137416818) is 5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-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-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is Cc1nn(C)c(C)c1CN(C)Cc1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is SGWWODBNFPWKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-14-18(15(2)30(4)28-14)13-29(3)12-17-10-16-11-19(25)21-20(22(16)32-17)24(27-23(31)26-21)8-6-5-7-9-24/h10-11H,5-9,12-13H2,1-4H3,(H2,26,27,31).
What are the key properties of 5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 455.99 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[methyl-[(1,3,5-trimethylpyrazol-4-yl)methyl]amino]methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137416818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).