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

C26H28ClN5O3 — CID 137416739

IUPAC5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NC4CCN(c5cccnc5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C26H28ClN5O3/c27-19-13-16-14-20(24(33)29-17-6-11-32(12-7-17)18-5-4-10-28-15-18)35-23(16)21-22(19)30-25(34)31-26(21)8-2-1-3-9-26/h4-5,10,13-15,17H,1-3,6-9,11-12H2,(H,29,33)(H2,30,31,34)
InChIKeyMWHNLOZSQARKDD-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.17
Rot. Bonds3

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

5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (PubChem CID 137416739) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.

Molecular Properties

Compound Name5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
PubChem CID137416739
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide
SMILESO=C1Nc2c(Cl)cc3cc(C(=O)NC4CCN(c5cccnc5)CC4)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C26H28ClN5O3/c27-19-13-16-14-20(24(33)29-17-6-11-32(12-7-17)18-5-4-10-28-15-18)35-23(16)21-22(19)30-25(34)31-26(21)8-2-1-3-9-26/h4-5,10,13-15,17H,1-3,6-9,11-12H2,(H,29,33)(H2,30,31,34)
InChIKeyMWHNLOZSQARKDD-UHFFFAOYSA-N
XLogP5.17
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The IUPAC name of 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide (CID 137416739) is 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide.
What is the SMILES notation for 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The canonical SMILES for 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is O=C1Nc2c(Cl)cc3cc(C(=O)NC4CCN(c5cccnc5)CC4)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
The InChIKey is MWHNLOZSQARKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c27-19-13-16-14-20(24(33)29-17-6-11-32(12-7-17)18-5-4-10-28-15-18)35-23(16)21-22(19)30-25(34)31-26(21)8-2-1-3-9-26/h4-5,10,13-15,17H,1-3,6-9,11-12H2,(H,29,33)(H2,30,31,34).
What are the key properties of 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide?
5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide has a molecular weight of 494.00 g/mol, XLogP of 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-N-(1-pyridin-3-ylpiperidin-4-yl)spiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-carboxamide is sourced from PubChem (CID 137416739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).