(1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene

C22H26N2 — CID 132572721

IUPAC(1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene
SMILESCc1cc(C)c2c(c1)[C@@]13CCCC[C@@]1(Nc1ccccc1C3)N2C
InChIInChI=1S/C22H26N2/c1-15-12-16(2)20-18(13-15)21-10-6-7-11-22(21,24(20)3)23-19-9-5-4-8-17(19)14-21/h4-5,8-9,12-13,23H,6-7,10-11,14H2,1-3H3/t21-,22+/m0/s1
InChIKeyDWVJVQQMJKBKPI-FCHUYYIVSA-N
MW318.46 g/mol
LogP4.93
Rot. Bonds

About (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene

(1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene (PubChem CID 132572721) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene.

Molecular Properties

Compound Name(1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene
PubChem CID132572721
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name(1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene
SMILESCc1cc(C)c2c(c1)[C@@]13CCCC[C@@]1(Nc1ccccc1C3)N2C
InChIInChI=1S/C22H26N2/c1-15-12-16(2)20-18(13-15)21-10-6-7-11-22(21,24(20)3)23-19-9-5-4-8-17(19)14-21/h4-5,8-9,12-13,23H,6-7,10-11,14H2,1-3H3/t21-,22+/m0/s1
InChIKeyDWVJVQQMJKBKPI-FCHUYYIVSA-N
XLogP4.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene?
The IUPAC name of (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene (CID 132572721) is (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene.
What is the SMILES notation for (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene?
The canonical SMILES for (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene is Cc1cc(C)c2c(c1)[C@@]13CCCC[C@@]1(Nc1ccccc1C3)N2C.
What is the InChIKey of (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene?
The InChIKey is DWVJVQQMJKBKPI-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H26N2/c1-15-12-16(2)20-18(13-15)21-10-6-7-11-22(21,24(20)3)23-19-9-5-4-8-17(19)14-21/h4-5,8-9,12-13,23H,6-7,10-11,14H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene?
(1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene has a molecular weight of 318.46 g/mol, XLogP of 4.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-13,15,17-trimethyl-2,17-diazapentacyclo[8.7.4.01,10.03,8.011,16]henicosa-3,5,7,11,13,15-hexaene is sourced from PubChem (CID 132572721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).