(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione

C19H22N6O2 — CID 177433115

IUPAC(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
SMILESCN1C[C@@H]2C(=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N=C1N
InChIInChI=1S/C19H22N6O2/c1-22-11-15-16(21-17(22)20)13-9-5-6-10-14(13)24-18(26)23(19(27)25(15)24)12-7-3-2-4-8-12/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H2,20,21)/t14-,15+/m0/s1
InChIKeyUVQCLDTXQJXOOW-LSDHHAIUSA-N
MW366.43 g/mol
LogP0.98
Rot. Bonds1

About (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione

(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione (PubChem CID 177433115) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione.

Molecular Properties

Compound Name(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
PubChem CID177433115
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
SMILESCN1C[C@@H]2C(=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N=C1N
InChIInChI=1S/C19H22N6O2/c1-22-11-15-16(21-17(22)20)13-9-5-6-10-14(13)24-18(26)23(19(27)25(15)24)12-7-3-2-4-8-12/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H2,20,21)/t14-,15+/m0/s1
InChIKeyUVQCLDTXQJXOOW-LSDHHAIUSA-N
XLogP0.98
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione with MolForge

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Related Compounds

(1S,7R)-10-amino-9-benzyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione
CID 177452981
(1S,7S)-8-methyl-4-phenyl-2,4,6,8-tetrazatricyclo[5.2.2.02,6]undecane-3,5,9-trione
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1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
6-(aminomethyl)-1-phenylazepan-2-one
CID 84683954
1-methyl-7-phenylazocan-2-one
CID 165415866
5-amino-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 79006248
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 22296712
(14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
CID 140937759
5-(1-cyclohexylpiperidin-3-yl)-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 56754248
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
The IUPAC name of (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione (CID 177433115) is (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione.
What is the SMILES notation for (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
The canonical SMILES for (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione is CN1C[C@@H]2C(=C3CCCC[C@@H]3n3c(=O)n(-c4ccccc4)c(=O)n32)N=C1N.
What is the InChIKey of (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
The InChIKey is UVQCLDTXQJXOOW-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-22-11-15-16(21-17(22)20)13-9-5-6-10-14(13)24-18(26)23(19(27)25(15)24)12-7-3-2-4-8-12/h2-4,7-8,14-15H,5-6,9-11H2,1H3,(H2,20,21)/t14-,15+/m0/s1.
What are the key properties of (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione?
(1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione has a molecular weight of 366.43 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-10-amino-9-methyl-4-phenyl-2,4,6,9,11-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-10,12-diene-3,5-dione is sourced from PubChem (CID 177433115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).