4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol

C25H30ClNO — CID 21480687

IUPAC4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol
SMILESCC(C)(C)C1(O)CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C25H30ClNO/c1-23(2,3)25(28)10-12-27(13-11-25)16-24-15-20(18-6-4-5-7-21(18)24)19-9-8-17(26)14-22(19)24/h4-9,14,20,28H,10-13,15-16H2,1-3H3
InChIKeyQQVJTWWHIOBBNM-UHFFFAOYSA-N
MW395.97 g/mol
LogP5.35
Rot. Bonds2

About 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol

4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol (PubChem CID 21480687) has the molecular formula C25H30ClNO and a molecular weight of 395.97 g/mol. Its IUPAC name is 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol
PubChem CID21480687
Molecular FormulaC25H30ClNO
Molecular Weight395.97 g/mol
Exact Mass395.20
IUPAC Name4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol
SMILESCC(C)(C)C1(O)CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C25H30ClNO/c1-23(2,3)25(28)10-12-27(13-11-25)16-24-15-20(18-6-4-5-7-21(18)24)19-9-8-17(26)14-22(19)24/h4-9,14,20,28H,10-13,15-16H2,1-3H3
InChIKeyQQVJTWWHIOBBNM-UHFFFAOYSA-N
XLogP5.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.97
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol with MolForge

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Related Compounds

4-Piperidinol, 4-(t-butyl)-1-((10,11-dihydro-2-chloro-5H-dibenzo(a,d)cyclohepten-5-yl)methyl)-, hydrochloride, (+-)-
CID 3060732
4-Tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol
CID 3060733
1-(2-Chloro-9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)-4-(4-fluorophenyl)piperidin-4-ol
CID 21480644
4-tert-butyl-1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-ol
CID 9887004
4-Amino-1-(2-chloro-9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)piperidine
CID 19380973
1-((9RS,10RS)-2-Chloro-9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)-4-formylpiperidine
CID 19698663
1-((9RS,10RS)-2-chloro-9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)-4-piperidinemethanol
CID 19698671
2-[1-(9,10-Dihydro-9,10-methanoanthracen-9-ylmethyl)-4-piperidyl]-2-propanol
CID 19698704
1-(2-Chloro-9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)-4-(4-chlorophenyl)piperidin-4-ol
CID 21480580
4-Butyl-1-(9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)piperidin-4-ol
CID 21480586
(4,12-Dichloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 21480604
1-(2-Chloro-9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)-4-piperidinone
CID 21480622

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol (CID 21480687) is 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol is CC(C)(C)C1(O)CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol?
The InChIKey is QQVJTWWHIOBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO/c1-23(2,3)25(28)10-12-27(13-11-25)16-24-15-20(18-6-4-5-7-21(18)24)19-9-8-17(26)14-22(19)24/h4-9,14,20,28H,10-13,15-16H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol?
4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol has a molecular weight of 395.97 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 21480687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).