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

C21H24ClN — CID 76968505

IUPAC(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene;hydrochloride
SMILESCl.c1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCCC[C@@H]31
InChIInChI=1S/C21H23N.ClH/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;1H/t19-,20-;/m0./s1
InChIKeyLOSFVNFVCCXCEN-FKLPMGAJSA-N
MW325.88 g/mol
LogP4.88
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;hydrochloride

(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene;hydrochloride (PubChem CID 76968505) has the molecular formula C21H24ClN and a molecular weight of 325.88 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;hydrochloride.

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;hydrochloride
PubChem CID76968505
Molecular FormulaC21H24ClN
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC Name(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene;hydrochloride
SMILESCl.c1ccc2c(c1)CCc1cccc3c1[C@H]2CN1CCCC[C@@H]31
InChIInChI=1S/C21H23N.ClH/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;1H/t19-,20-;/m0./s1
InChIKeyLOSFVNFVCCXCEN-FKLPMGAJSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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;hydrochloride?
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;hydrochloride (CID 76968505) is (1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is LOSFVNFVCCXCEN-FKLPMGAJSA-N. The full InChI is InChI=1S/C21H23N.ClH/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;1H/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;hydrochloride?
(1S,8S)-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaene;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 4.88, 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;hydrochloride is sourced from PubChem (CID 76968505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).