(1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene

C18H18N2 — CID 102272217

IUPAC(1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene
SMILESc1ccc2c(c1)NC[C@@H]1[C@@H]2[C@H]2C[C@@H]1Nc1ccccc12
InChIInChI=1S/C18H18N2/c1-4-8-16-11(5-1)13-9-17(20-16)14-10-19-15-7-3-2-6-12(15)18(13)14/h1-8,13-14,17-20H,9-10H2/t13-,14-,17-,18-/m0/s1
InChIKeyCZKDOPWBRQDQQF-USJZOSNVSA-N
MW262.36 g/mol
LogP3.79
Rot. Bonds

About (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene

(1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene (PubChem CID 102272217) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene.

Molecular Properties

Compound Name(1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene
PubChem CID102272217
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name(1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene
SMILESc1ccc2c(c1)NC[C@@H]1[C@@H]2[C@H]2C[C@@H]1Nc1ccccc12
InChIInChI=1S/C18H18N2/c1-4-8-16-11(5-1)13-9-17(20-16)14-10-19-15-7-3-2-6-12(15)18(13)14/h1-8,13-14,17-20H,9-10H2/t13-,14-,17-,18-/m0/s1
InChIKeyCZKDOPWBRQDQQF-USJZOSNVSA-N
XLogP3.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene with MolForge

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Related Compounds

(1R,2R,11S,12S)-11,20-dideuterio-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene
CID 11821505
(4aR)-2,3,4,4a,9,9a-hexahydro-1H-carbazole
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(6aR,10aS)-5,6,6a,7,8,9,10,10a-octahydrophenanthridine
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(4aR,9bR)-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
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3-(2-methylcyclopentyl)-2,3-dihydro-1H-indole
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(3R)-2,3-dihydro-1H-indol-3-ol
CID 67667878
1,3,4,4a,5,9b-hexahydrothiopyrano[4,3-b]indole
CID 58171102
8-azatricyclo[8.2.2.02,7]tetradeca-2,4,6-triene
CID 154876558
3-(4-tert-butylcyclohexyl)-2,3-dihydro-1H-indole
CID 106820253
9-methyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
The IUPAC name of (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene (CID 102272217) is (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene.
What is the SMILES notation for (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
The canonical SMILES for (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene is c1ccc2c(c1)NC[C@@H]1[C@@H]2[C@H]2C[C@@H]1Nc1ccccc12.
What is the InChIKey of (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
The InChIKey is CZKDOPWBRQDQQF-USJZOSNVSA-N. The full InChI is InChI=1S/C18H18N2/c1-4-8-16-11(5-1)13-9-17(20-16)14-10-19-15-7-3-2-6-12(15)18(13)14/h1-8,13-14,17-20H,9-10H2/t13-,14-,17-,18-/m0/s1.
What are the key properties of (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene?
(1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene has a molecular weight of 262.36 g/mol, XLogP of 3.79, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,12S)-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene is sourced from PubChem (CID 102272217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).