2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C23H29N3O — CID 135441854

IUPAC2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H29N3O/c27-22-20-21(24-19(25-22)16-26-13-7-2-8-14-26)18-10-4-3-9-17(18)15-23(20)11-5-1-6-12-23/h3-4,9-10H,1-2,5-8,11-16H2,(H,24,25,27)
InChIKeyGNPJUCCHELBILV-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.18
Rot. Bonds2

About 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135441854) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135441854
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESO=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C23H29N3O/c27-22-20-21(24-19(25-22)16-26-13-7-2-8-14-26)18-10-4-3-9-17(18)15-23(20)11-5-1-6-12-23/h3-4,9-10H,1-2,5-8,11-16H2,(H,24,25,27)
InChIKeyGNPJUCCHELBILV-UHFFFAOYSA-N
XLogP4.18
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135441854) is 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is O=c1[nH]c(CN2CCCCC2)nc2c1C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is GNPJUCCHELBILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c27-22-20-21(24-19(25-22)16-26-13-7-2-8-14-26)18-10-4-3-9-17(18)15-23(20)11-5-1-6-12-23/h3-4,9-10H,1-2,5-8,11-16H2,(H,24,25,27).
What are the key properties of 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 363.51 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135441854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).