(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline

C22H41N3O — CID 66916841

IUPAC(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline
SMILESCCOCC1CCC(N2CCC(N3CNC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C22H41N3O/c1-2-26-16-18-7-9-20(10-8-18)24-13-11-21(12-14-24)25-17-23-15-19-5-3-4-6-22(19)25/h18-23H,2-17H2,1H3/t18?,19-,20?,22+/m1/s1
InChIKeyIEOWJOHIENBREI-VYIQXXGSSA-N
MW363.59 g/mol
LogP3.47
Rot. Bonds5

About (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline

(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline (PubChem CID 66916841) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline.

Molecular Properties

Compound Name(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline
PubChem CID66916841
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline
SMILESCCOCC1CCC(N2CCC(N3CNC[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C22H41N3O/c1-2-26-16-18-7-9-20(10-8-18)24-13-11-21(12-14-24)25-17-23-15-19-5-3-4-6-22(19)25/h18-23H,2-17H2,1H3/t18?,19-,20?,22+/m1/s1
InChIKeyIEOWJOHIENBREI-VYIQXXGSSA-N
XLogP3.47
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline?
The IUPAC name of (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline (CID 66916841) is (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline.
What is the SMILES notation for (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline?
The canonical SMILES for (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline is CCOCC1CCC(N2CCC(N3CNC[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline?
The InChIKey is IEOWJOHIENBREI-VYIQXXGSSA-N. The full InChI is InChI=1S/C22H41N3O/c1-2-26-16-18-7-9-20(10-8-18)24-13-11-21(12-14-24)25-17-23-15-19-5-3-4-6-22(19)25/h18-23H,2-17H2,1H3/t18?,19-,20?,22+/m1/s1.
What are the key properties of (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline?
(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline has a molecular weight of 363.59 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline is sourced from PubChem (CID 66916841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).