(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

C18H20N2 — CID 11872716

IUPAC(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
SMILESC1=CC[C@@H]2[C@H](C1)CN1CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2/t12-,13-,18+/m1/s1
InChIKeyOUQFYCOJMMHQMV-VFVRVIDISA-N
MW264.37 g/mol
LogP3.66
Rot. Bonds

About (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene

(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene (PubChem CID 11872716) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene.

Molecular Properties

Compound Name(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
PubChem CID11872716
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
SMILESC1=CC[C@@H]2[C@H](C1)CN1CCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2/t12-,13-,18+/m1/s1
InChIKeyOUQFYCOJMMHQMV-VFVRVIDISA-N
XLogP3.66
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 7076705
(2S,3S,8R)-6-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 929176
(2S,3S,8S,11R)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872890
(2R,3S,8S,11S)-11-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
CID 11872888
(2S,3R,8R)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaen-9-one
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1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid
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CID 11023861
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The IUPAC name of (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene (CID 11872716) is (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene.
What is the SMILES notation for (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The canonical SMILES for (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene is C1=CC[C@@H]2[C@H](C1)CN1CCc3c([nH]c4ccccc34)[C@H]21.
What is the InChIKey of (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
The InChIKey is OUQFYCOJMMHQMV-VFVRVIDISA-N. The full InChI is InChI=1S/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2/t12-,13-,18+/m1/s1.
What are the key properties of (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene?
(2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene has a molecular weight of 264.37 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8S)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene is sourced from PubChem (CID 11872716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).