3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one

C23H29ClN4O2 — CID 167697973

IUPAC3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCCC(CN)C4=O)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H29ClN4O2/c1-14-26-20-18(24)11-16-10-17(13-28-9-5-6-15(12-25)22(28)29)30-21(16)19(20)23(27-14)7-3-2-4-8-23/h10-11,15,26-27H,1-9,12-13,25H2
InChIKeyXYIOXXKANJODSH-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.43
Rot. Bonds3

About 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one

3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one (PubChem CID 167697973) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one
PubChem CID167697973
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one
SMILESC=C1Nc2c(Cl)cc3cc(CN4CCCC(CN)C4=O)oc3c2C2(CCCCC2)N1
InChIInChI=1S/C23H29ClN4O2/c1-14-26-20-18(24)11-16-10-17(13-28-9-5-6-15(12-25)22(28)29)30-21(16)19(20)23(27-14)7-3-2-4-8-23/h10-11,15,26-27H,1-9,12-13,25H2
InChIKeyXYIOXXKANJODSH-UHFFFAOYSA-N
XLogP4.43
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one?
The IUPAC name of 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one (CID 167697973) is 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one?
The canonical SMILES for 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one is C=C1Nc2c(Cl)cc3cc(CN4CCCC(CN)C4=O)oc3c2C2(CCCCC2)N1.
What is the InChIKey of 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one?
The InChIKey is XYIOXXKANJODSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c1-14-26-20-18(24)11-16-10-17(13-28-9-5-6-15(12-25)22(28)29)30-21(16)19(20)23(27-14)7-3-2-4-8-23/h10-11,15,26-27H,1-9,12-13,25H2.
What are the key properties of 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one?
3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one has a molecular weight of 428.96 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[(5-chloro-7-methylidenespiro[6,8-dihydrofuro[2,3-f]quinazoline-9,1'-cyclohexane]-2-yl)methyl]piperidin-2-one is sourced from PubChem (CID 167697973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).