1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde

C24H43N3O2 — CID 174632348

IUPAC1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde
SMILESCC(C)OCC1CCC(N2CCC(N3C(C=O)NCC4CCCCC43)CC2)CC1
InChIInChI=1S/C24H43N3O2/c1-18(2)29-17-19-7-9-21(10-8-19)26-13-11-22(12-14-26)27-23-6-4-3-5-20(23)15-25-24(27)16-28/h16,18-25H,3-15,17H2,1-2H3
InChIKeyTYQWHSQSHTVHHL-UHFFFAOYSA-N
MW405.63 g/mol
LogP3.42
Rot. Bonds6

About 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde

1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde (PubChem CID 174632348) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde.

Molecular Properties

Compound Name1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde
PubChem CID174632348
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde
SMILESCC(C)OCC1CCC(N2CCC(N3C(C=O)NCC4CCCCC43)CC2)CC1
InChIInChI=1S/C24H43N3O2/c1-18(2)29-17-19-7-9-21(10-8-19)26-13-11-22(12-14-26)27-23-6-4-3-5-20(23)15-25-24(27)16-28/h16,18-25H,3-15,17H2,1-2H3
InChIKeyTYQWHSQSHTVHHL-UHFFFAOYSA-N
XLogP3.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde with MolForge

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Related Compounds

(4aS,8aS)-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-3-one
CID 157093066
(4aR)-1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7-hexahydro-2H-quinazoline
CID 66916819
(4aR,8aS)-1-[1-[4-(ethoxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline
CID 66916841
1,4-bis(propan-2-yloxymethyl)cyclohexane
CID 18739268
(4aR,8aS)-1-[1-[4-(2-propoxyethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydroquinazolin-2-one
CID 143890216
(4aS,8aS)-6,6-difluoro-4-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]oxazine
CID 152533217
1-(1-cyclopropylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678056
1-[4-(propan-2-yloxymethyl)piperidin-1-yl]ethanone
CID 147601847
(2R)-1-[(2S)-2-cyclopentylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)propan-1-one
CID 99579305
1-[4-[[4-(4-propan-2-ylpiperidin-1-yl)cyclohexyl]methyl]piperidin-1-yl]ethanone
CID 170613842
(4aR,8aR)-1-(1-piperidin-2-ylpropan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102729049
1-cyclopentyl-4-(methoxymethyl)piperidine;ethane
CID 156885673

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde?
The IUPAC name of 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde (CID 174632348) is 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde.
What is the SMILES notation for 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde?
The canonical SMILES for 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde is CC(C)OCC1CCC(N2CCC(N3C(C=O)NCC4CCCCC43)CC2)CC1.
What is the InChIKey of 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde?
The InChIKey is TYQWHSQSHTVHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-18(2)29-17-19-7-9-21(10-8-19)26-13-11-22(12-14-26)27-23-6-4-3-5-20(23)15-25-24(27)16-28/h16,18-25H,3-15,17H2,1-2H3.
What are the key properties of 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde?
1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde has a molecular weight of 405.63 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(propan-2-yloxymethyl)cyclohexyl]piperidin-4-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinazoline-2-carbaldehyde is sourced from PubChem (CID 174632348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).