(1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene

C19H19ClN2 — CID 70434612

IUPAC(1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene
SMILESCN1CCN2c3cc(Cl)ccc3Cc3cccc4c3[C@H]2[C@@H]1C4
InChIInChI=1S/C19H19ClN2/c1-21-7-8-22-16-11-15(20)6-5-12(16)9-13-3-2-4-14-10-17(21)19(22)18(13)14/h2-6,11,17,19H,7-10H2,1H3/t17-,19+/m0/s1
InChIKeyGSKGBJPOILWRSS-PKOBYXMFSA-N
MW310.83 g/mol
LogP3.66
Rot. Bonds

About (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene

(1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene (PubChem CID 70434612) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene.

Molecular Properties

Compound Name(1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene
PubChem CID70434612
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name(1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene
SMILESCN1CCN2c3cc(Cl)ccc3Cc3cccc4c3[C@H]2[C@@H]1C4
InChIInChI=1S/C19H19ClN2/c1-21-7-8-22-16-11-15(20)6-5-12(16)9-13-3-2-4-14-10-17(21)19(22)18(13)14/h2-6,11,17,19H,7-10H2,1H3/t17-,19+/m0/s1
InChIKeyGSKGBJPOILWRSS-PKOBYXMFSA-N
XLogP3.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene with MolForge

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Related Compounds

(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene
CID 70436215
ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate
CID 70435698
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4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
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8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
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CID 43509234
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CID 173148165
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)piperidine;1-methylpiperidine
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2-[4-chloro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene?
The IUPAC name of (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene (CID 70434612) is (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene.
What is the SMILES notation for (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene?
The canonical SMILES for (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene is CN1CCN2c3cc(Cl)ccc3Cc3cccc4c3[C@H]2[C@@H]1C4.
What is the InChIKey of (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene?
The InChIKey is GSKGBJPOILWRSS-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-21-7-8-22-16-11-15(20)6-5-12(16)9-13-3-2-4-14-10-17(21)19(22)18(13)14/h2-6,11,17,19H,7-10H2,1H3/t17-,19+/m0/s1.
What are the key properties of (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene?
(1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene has a molecular weight of 310.83 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,19S)-8-chloro-2-methyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6(11),7,9,13(18),14,16-hexaene is sourced from PubChem (CID 70434612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).