(3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene

C20H18N2 — CID 164671810

IUPAC(3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene
SMILESc1ccc2c(c1)CCN1Cc3cc4ccccc4nc3C[C@@H]21
InChIInChI=1S/C20H18N2/c1-3-7-17-14(5-1)9-10-22-13-16-11-15-6-2-4-8-18(15)21-19(16)12-20(17)22/h1-8,11,20H,9-10,12-13H2/t20-/m0/s1
InChIKeyOCSCXSRPVBTGBH-FQEVSTJZSA-N
MW286.38 g/mol
LogP3.89
Rot. Bonds

About (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene

(3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene (PubChem CID 164671810) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene.

Molecular Properties

Compound Name(3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene
PubChem CID164671810
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name(3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene
SMILESc1ccc2c(c1)CCN1Cc3cc4ccccc4nc3C[C@@H]21
InChIInChI=1S/C20H18N2/c1-3-7-17-14(5-1)9-10-22-13-16-11-15-6-2-4-8-18(15)21-19(16)12-20(17)22/h1-8,11,20H,9-10,12-13H2/t20-/m0/s1
InChIKeyOCSCXSRPVBTGBH-FQEVSTJZSA-N
XLogP3.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene?
The IUPAC name of (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene (CID 164671810) is (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene.
What is the SMILES notation for (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene?
The canonical SMILES for (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene is c1ccc2c(c1)CCN1Cc3cc4ccccc4nc3C[C@@H]21.
What is the InChIKey of (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene?
The InChIKey is OCSCXSRPVBTGBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18N2/c1-3-7-17-14(5-1)9-10-22-13-16-11-15-6-2-4-8-18(15)21-19(16)12-20(17)22/h1-8,11,20H,9-10,12-13H2/t20-/m0/s1.
What are the key properties of (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene?
(3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene has a molecular weight of 286.38 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-12,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),4,6,8,14,16,18,20-octaene is sourced from PubChem (CID 164671810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).