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

C26H32ClN5O3 — CID 137416030

IUPAC5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCc1nn(C)c(C)c1CCCN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C26H32ClN5O3/c1-15-18(16(2)32(4)30-15)9-8-12-31(3)24(33)20-14-17-13-19(27)22-21(23(17)35-20)26(29-25(34)28-22)10-6-5-7-11-26/h13-14H,5-12H2,1-4H3,(H2,28,29,34)
InChIKeyIOEAIBWEJFANQQ-UHFFFAOYSA-N
MW498.03 g/mol
LogP5.44
Rot. Bonds5

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

5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416030) has the molecular formula C26H32ClN5O3 and a molecular weight of 498.03 g/mol. Its IUPAC name is 5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416030
Molecular FormulaC26H32ClN5O3
Molecular Weight498.03 g/mol
Exact Mass497.22
IUPAC Name5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCc1nn(C)c(C)c1CCCN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C26H32ClN5O3/c1-15-18(16(2)32(4)30-15)9-8-12-31(3)24(33)20-14-17-13-19(27)22-21(23(17)35-20)26(29-25(34)28-22)10-6-5-7-11-26/h13-14H,5-12H2,1-4H3,(H2,28,29,34)
InChIKeyIOEAIBWEJFANQQ-UHFFFAOYSA-N
XLogP5.44
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.44
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-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416030) is 5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]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-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is Cc1nn(C)c(C)c1CCCN(C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is IOEAIBWEJFANQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3/c1-15-18(16(2)32(4)30-15)9-8-12-31(3)24(33)20-14-17-13-19(27)22-21(23(17)35-20)26(29-25(34)28-22)10-6-5-7-11-26/h13-14H,5-12H2,1-4H3,(H2,28,29,34).
What are the key properties of 5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-methyl-7-oxo-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 498.03 g/mol, XLogP of 5.44, 5 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-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).