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

C26H26ClN5O3 — CID 137416141

IUPAC5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(Cc1nc2ccccc2n1C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C26H26ClN5O3/c1-31(14-20-28-17-8-4-5-9-18(17)32(20)2)24(33)19-13-15-12-16(27)22-21(23(15)35-19)26(30-25(34)29-22)10-6-3-7-11-26/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,29,30,34)
InChIKeyLEINFMLGQDWICA-UHFFFAOYSA-N
MW491.98 g/mol
LogP5.54
Rot. Bonds3

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

5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416141) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416141
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESCN(Cc1nc2ccccc2n1C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3
InChIInChI=1S/C26H26ClN5O3/c1-31(14-20-28-17-8-4-5-9-18(17)32(20)2)24(33)19-13-15-12-16(27)22-21(23(15)35-19)26(30-25(34)29-22)10-6-3-7-11-26/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,29,30,34)
InChIKeyLEINFMLGQDWICA-UHFFFAOYSA-N
XLogP5.54
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.54
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-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416141) is 5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is CN(Cc1nc2ccccc2n1C)C(=O)c1cc2cc(Cl)c3c(c2o1)C1(CCCCC1)NC(=O)N3.
What is the InChIKey of 5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is LEINFMLGQDWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-31(14-20-28-17-8-4-5-9-18(17)32(20)2)24(33)19-13-15-12-16(27)22-21(23(15)35-19)26(30-25(34)29-22)10-6-3-7-11-26/h4-5,8-9,12-13H,3,6-7,10-11,14H2,1-2H3,(H2,29,30,34).
What are the key properties of 5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 5.54, 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-N-[(1-methylbenzimidazol-2-yl)methyl]-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).