(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene

C21H23N — CID 76968506

IUPAC(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene
SMILESc1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCCC[C@@H]31
InChIInChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2/t19-,20-/m0/s1
InChIKeyBFHGFZIDLRXFJE-PMACEKPBSA-N
MW289.42 g/mol
LogP4.46
Rot. Bonds

About (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene

(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene (PubChem CID 76968506) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene.

Molecular Properties

Compound Name(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene
PubChem CID76968506
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene
SMILESc1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCCC[C@@H]31
InChIInChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2/t19-,20-/m0/s1
InChIKeyBFHGFZIDLRXFJE-PMACEKPBSA-N
XLogP4.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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L-687,384 hydrochloride
CID 11957591
Dexclamol
CID 91267
Diphenidine
CID 206666
2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
CID 3057770
3,4-Dihydro-1'-(phenylmethyl)spiro(naphthalene-1(2H),4'-piperidine)
CID 125328
Mcn 4612
CID 135949
6-Phenyl-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13202963
1'-benzylspiro[2,4-dihydro-1H-naphthalene-3,4'-piperidine]
CID 45487178
2-Phenethyl-1,2,3,4-tetrahydroisoquinoline
CID 436347
2-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 4141883

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene?
The IUPAC name of (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene (CID 76968506) is (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene.
What is the SMILES notation for (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene?
The canonical SMILES for (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene is c1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCCC[C@@H]31.
What is the InChIKey of (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene?
The InChIKey is BFHGFZIDLRXFJE-PMACEKPBSA-N. The full InChI is InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2/t19-,20-/m0/s1.
What are the key properties of (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene?
(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene has a molecular weight of 289.42 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene is sourced from PubChem (CID 76968506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).