4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride

C22H23ClN2O — CID 19381059

IUPAC4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride
SMILESCl.O=C=NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C22H22N2O.ClH/c25-15-23-16-9-11-24(12-10-16)14-22-13-19(17-5-1-3-7-20(17)22)18-6-2-4-8-21(18)22;/h1-8,16,19H,9-14H2;1H
InChIKeyRJPUUMYYPLPEPC-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.04
Rot. Bonds3

About 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride

4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride (PubChem CID 19381059) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride.

Molecular Properties

Compound Name4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride
PubChem CID19381059
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC Name4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride
SMILESCl.O=C=NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1
InChIInChI=1S/C22H22N2O.ClH/c25-15-23-16-9-11-24(12-10-16)14-22-13-19(17-5-1-3-7-20(17)22)18-6-2-4-8-21(18)22;/h1-8,16,19H,9-14H2;1H
InChIKeyRJPUUMYYPLPEPC-UHFFFAOYSA-N
XLogP4.04
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1-Tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]morpholine
CID 19380978
1-Methyl-4-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperazine
CID 44296099
1'-(2,3-dihydro-1H-inden-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]
CID 9966206
N,N-dimethyl-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)methanamine;hydrochloride
CID 12507134
9-gamma-Piperidinopropyl-9,10-dihydro-9,10-methanoanthracene
CID 13069077
N-methyl-N-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)ethanamine
CID 13069092
1-(1-Tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine
CID 13069099
1-(Cyclohexylmethyl)-3-[1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidin-4-yl]urea
CID 19380974
1-(9,10-Dihydro-9,10-methanoanthracen-9-ylmethyl)-4-(4-morpholinyl)piperidine dihydrochloride
CID 19380977
4-Amino-1-(9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)piperidine
CID 19381031
1-[1-(9,10-Dihydro-9,10-methanoanthracen-9-ylmethyl)-4-piperidyl]-3-(cyclopentylmethyl)urea
CID 19381036
4-Isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine
CID 19381060

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride?
The IUPAC name of 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride (CID 19381059) is 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride.
What is the SMILES notation for 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride?
The canonical SMILES for 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride is Cl.O=C=NC1CCN(CC23CC(c4ccccc42)c2ccccc23)CC1.
What is the InChIKey of 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride?
The InChIKey is RJPUUMYYPLPEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O.ClH/c25-15-23-16-9-11-24(12-10-16)14-22-13-19(17-5-1-3-7-20(17)22)18-6-2-4-8-21(18)22;/h1-8,16,19H,9-14H2;1H.
What are the key properties of 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride?
4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride has a molecular weight of 366.89 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenylmethyl)piperidine;hydrochloride is sourced from PubChem (CID 19381059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).