(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline

C23H41N3O — CID 66916819

IUPAC(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline
SMILESCC(C)OCC1CCC(N2CCC(N3CNC[C@H]4CCCC=C43)CC2)CC1
InChIInChI=1S/C23H41N3O/c1-18(2)27-16-19-7-9-21(10-8-19)25-13-11-22(12-14-25)26-17-24-15-20-5-3-4-6-23(20)26/h6,18-22,24H,3-5,7-17H2,1-2H3/t19?,20-,21?/m1/s1
InChIKeyCTSQDVNQBWGYNU-NYLDSWQDSA-N
MW375.60 g/mol
LogP3.98
Rot. Bonds5

About (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline

(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline (PubChem CID 66916819) has the molecular formula C23H41N3O and a molecular weight of 375.60 g/mol. Its IUPAC name is (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline.

Molecular Properties

Compound Name(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline
PubChem CID66916819
Molecular FormulaC23H41N3O
Molecular Weight375.60 g/mol
Exact Mass375.32
IUPAC Name(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline
SMILESCC(C)OCC1CCC(N2CCC(N3CNC[C@H]4CCCC=C43)CC2)CC1
InChIInChI=1S/C23H41N3O/c1-18(2)27-16-19-7-9-21(10-8-19)25-13-11-22(12-14-25)26-17-24-15-20-5-3-4-6-23(20)26/h6,18-22,24H,3-5,7-17H2,1-2H3/t19?,20-,21?/m1/s1
InChIKeyCTSQDVNQBWGYNU-NYLDSWQDSA-N
XLogP3.98
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline?
The IUPAC name of (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline (CID 66916819) is (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline.
What is the SMILES notation for (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline?
The canonical SMILES for (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline is CC(C)OCC1CCC(N2CCC(N3CNC[C@H]4CCCC=C43)CC2)CC1.
What is the InChIKey of (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline?
The InChIKey is CTSQDVNQBWGYNU-NYLDSWQDSA-N. The full InChI is InChI=1S/C23H41N3O/c1-18(2)27-16-19-7-9-21(10-8-19)25-13-11-22(12-14-25)26-17-24-15-20-5-3-4-6-23(20)26/h6,18-22,24H,3-5,7-17H2,1-2H3/t19?,20-,21?/m1/s1.
What are the key properties of (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline?
(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline has a molecular weight of 375.60 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline is sourced from PubChem (CID 66916819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).