(4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one

C24H35N3O — CID 118215870

IUPAC(4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one
SMILESC/C=C1\C2C=C(C)CC1(N)c1ccc(CC(=O)C[C@@H](CN)CC(C)C)nc1C2
InChIInChI=1S/C24H35N3O/c1-5-21-18-9-16(4)13-24(21,26)22-7-6-19(27-23(22)11-18)12-20(28)10-17(14-25)8-15(2)3/h5-7,9,15,17-18H,8,10-14,25-26H2,1-4H3/b21-5+/t17-,18?,24?/m0/s1
InChIKeyRKXHLXJFRFEORF-FIVABILRSA-N
MW381.56 g/mol
LogP3.83
Rot. Bonds7

About (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one

(4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one (PubChem CID 118215870) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name(4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one
PubChem CID118215870
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name(4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one
SMILESC/C=C1\C2C=C(C)CC1(N)c1ccc(CC(=O)C[C@@H](CN)CC(C)C)nc1C2
InChIInChI=1S/C24H35N3O/c1-5-21-18-9-16(4)13-24(21,26)22-7-6-19(27-23(22)11-18)12-20(28)10-17(14-25)8-15(2)3/h5-7,9,15,17-18H,8,10-14,25-26H2,1-4H3/b21-5+/t17-,18?,24?/m0/s1
InChIKeyRKXHLXJFRFEORF-FIVABILRSA-N
XLogP3.83
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one?
The IUPAC name of (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one (CID 118215870) is (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one.
What is the SMILES notation for (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one?
The canonical SMILES for (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one is C/C=C1\C2C=C(C)CC1(N)c1ccc(CC(=O)C[C@@H](CN)CC(C)C)nc1C2.
What is the InChIKey of (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one?
The InChIKey is RKXHLXJFRFEORF-FIVABILRSA-N. The full InChI is InChI=1S/C24H35N3O/c1-5-21-18-9-16(4)13-24(21,26)22-7-6-19(27-23(22)11-18)12-20(28)10-17(14-25)8-15(2)3/h5-7,9,15,17-18H,8,10-14,25-26H2,1-4H3/b21-5+/t17-,18?,24?/m0/s1.
What are the key properties of (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one?
(4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one has a molecular weight of 381.56 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(13E)-1-amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl]-4-(aminomethyl)-6-methylheptan-2-one is sourced from PubChem (CID 118215870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).