(1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene

C19H20N4 — CID 11415473

IUPAC(1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene
SMILESCN1CCc2cc3n[nH]nc3cc2[C@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C19H20N4/c1-23-9-8-13-10-16-17(21-22-20-16)11-15(13)19-14-5-3-2-4-12(14)6-7-18(19)23/h2-5,10-11,18-19H,6-9H2,1H3,(H,20,21,22)/t18-,19+/m0/s1
InChIKeyYYHMSGFSCDQJRG-RBUKOAKNSA-N
MW304.40 g/mol
LogP2.89
Rot. Bonds

About (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene

(1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene (PubChem CID 11415473) has the molecular formula C19H20N4 and a molecular weight of 304.40 g/mol. Its IUPAC name is (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene.

Molecular Properties

Compound Name(1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene
PubChem CID11415473
Molecular FormulaC19H20N4
Molecular Weight304.40 g/mol
Exact Mass304.17
IUPAC Name(1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene
SMILESCN1CCc2cc3n[nH]nc3cc2[C@H]2c3ccccc3CC[C@@H]21
InChIInChI=1S/C19H20N4/c1-23-9-8-13-10-16-17(21-22-20-16)11-15(13)19-14-5-3-2-4-12(14)6-7-18(19)23/h2-5,10-11,18-19H,6-9H2,1H3,(H,20,21,22)/t18-,19+/m0/s1
InChIKeyYYHMSGFSCDQJRG-RBUKOAKNSA-N
XLogP2.89
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene?
The IUPAC name of (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene (CID 11415473) is (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene.
What is the SMILES notation for (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene?
The canonical SMILES for (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene is CN1CCc2cc3n[nH]nc3cc2[C@H]2c3ccccc3CC[C@@H]21.
What is the InChIKey of (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene?
The InChIKey is YYHMSGFSCDQJRG-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H20N4/c1-23-9-8-13-10-16-17(21-22-20-16)11-15(13)19-14-5-3-2-4-12(14)6-7-18(19)23/h2-5,10-11,18-19H,6-9H2,1H3,(H,20,21,22)/t18-,19+/m0/s1.
What are the key properties of (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene?
(1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene has a molecular weight of 304.40 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S)-13-methyl-5,6,7,13-tetrazapentacyclo[12.8.0.02,10.04,8.017,22]docosa-2,4,7,9,17,19,21-heptaene is sourced from PubChem (CID 11415473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).