(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene

C19H22N2 — CID 7076705

IUPAC(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene
SMILESC1=CC[C@@H]2[C@@H](C1)CN1CCCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C19H22N2/c1-2-7-14-13(6-1)12-21-11-5-9-16-15-8-3-4-10-17(15)20-18(16)19(14)21/h1-4,8,10,13-14,19-20H,5-7,9,11-12H2/t13-,14+,19-/m0/s1
InChIKeyXGOIUNFXMAIFSF-KSMMKXTCSA-N
MW278.40 g/mol
LogP4.05
Rot. Bonds

About (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene

(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene (PubChem CID 7076705) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene.

Molecular Properties

Compound Name(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene
PubChem CID7076705
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene
SMILESC1=CC[C@@H]2[C@@H](C1)CN1CCCc3c([nH]c4ccccc34)[C@H]21
InChIInChI=1S/C19H22N2/c1-2-7-14-13(6-1)12-21-11-5-9-16-15-8-3-4-10-17(15)20-18(16)19(14)21/h1-4,8,10,13-14,19-20H,5-7,9,11-12H2/t13-,14+,19-/m0/s1
InChIKeyXGOIUNFXMAIFSF-KSMMKXTCSA-N
XLogP4.05
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.05
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 11872716
(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,3S,8R)-6-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
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(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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene?
The IUPAC name of (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene (CID 7076705) is (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene.
What is the SMILES notation for (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene?
The canonical SMILES for (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene is C1=CC[C@@H]2[C@@H](C1)CN1CCCc3c([nH]c4ccccc34)[C@H]21.
What is the InChIKey of (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene?
The InChIKey is XGOIUNFXMAIFSF-KSMMKXTCSA-N. The full InChI is InChI=1S/C19H22N2/c1-2-7-14-13(6-1)12-21-11-5-9-16-15-8-3-4-10-17(15)20-18(16)19(14)21/h1-4,8,10,13-14,19-20H,5-7,9,11-12H2/t13-,14+,19-/m0/s1.
What are the key properties of (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene?
(2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene has a molecular weight of 278.40 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8R)-10,21-diazapentacyclo[12.7.0.02,10.03,8.015,20]henicosa-1(14),5,15,17,19-pentaene is sourced from PubChem (CID 7076705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).