N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide

C23H29ClN4O3 — CID 137416275

IUPACN-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C23H29ClN4O3/c1-14(29)25-16-5-9-28(10-6-16)13-17-11-15-12-18(24)20-19(21(15)31-17)23(27-22(30)26-20)7-3-2-4-8-23/h11-12,16H,2-10,13H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyZGIBMCHOJZLGOV-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.48
Rot. Bonds3

About N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide

N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide (PubChem CID 137416275) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide
PubChem CID137416275
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(Cc2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1
InChIInChI=1S/C23H29ClN4O3/c1-14(29)25-16-5-9-28(10-6-16)13-17-11-15-12-18(24)20-19(21(15)31-17)23(27-22(30)26-20)7-3-2-4-8-23/h11-12,16H,2-10,13H2,1H3,(H,25,29)(H2,26,27,30)
InChIKeyZGIBMCHOJZLGOV-UHFFFAOYSA-N
XLogP4.48
TPSA86.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide (CID 137416275) is N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide is CC(=O)NC1CCN(Cc2cc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)CC1.
What is the InChIKey of N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide?
The InChIKey is ZGIBMCHOJZLGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-14(29)25-16-5-9-28(10-6-16)13-17-11-15-12-18(24)20-19(21(15)31-17)23(27-22(30)26-20)7-3-2-4-8-23/h11-12,16H,2-10,13H2,1H3,(H,25,29)(H2,26,27,30).
What are the key properties of N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide?
N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide has a molecular weight of 444.96 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-7-oxospiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 137416275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).