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

C24H28ClN5O3 — CID 137416155

IUPAC5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCc1nn(C)c(C)c1CN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C24H28ClN5O3/c1-13-16(14(2)30(4)28-13)12-29(3)22(31)18-11-15-10-17(25)20-19(21(15)33-18)24(27-23(32)26-20)8-6-5-7-9-24/h10-11H,5-9,12H2,1-4H3,(H2,26,27,32)
InChIKeyGHMFNAIQPNSHHC-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.00
Rot. Bonds3

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

5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416155) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416155
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCc1nn(C)c(C)c1CN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C24H28ClN5O3/c1-13-16(14(2)30(4)28-13)12-29(3)22(31)18-11-15-10-17(25)20-19(21(15)33-18)24(27-23(32)26-20)8-6-5-7-9-24/h10-11H,5-9,12H2,1-4H3,(H2,26,27,32)
InChIKeyGHMFNAIQPNSHHC-UHFFFAOYSA-N
XLogP5.00
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416155) is 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is GHMFNAIQPNSHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-13-16(14(2)30(4)28-13)12-29(3)22(31)18-11-15-10-17(25)20-19(21(15)33-18)24(27-23(32)26-20)8-6-5-7-9-24/h10-11H,5-9,12H2,1-4H3,(H2,26,27,32).
What are the key properties of 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-7-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).