(14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione

C17H17N3O3 — CID 138624840

IUPAC(14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione
SMILESCc1cc(=O)n(C)c2c3c4c(ccc(=O)n4[C@@H](CN)CO3)cc12
InChIInChI=1S/C17H17N3O3/c1-9-5-14(22)19(2)16-12(9)6-10-3-4-13(21)20-11(7-18)8-23-17(16)15(10)20/h3-6,11H,7-8,18H2,1-2H3/t11-/m0/s1
InChIKeyMGURXQCAQSGAJH-NSHDSACASA-N
MW311.34 g/mol
LogP1.05
Rot. Bonds1

About (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione

(14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione (PubChem CID 138624840) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione.

Molecular Properties

Compound Name(14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione
PubChem CID138624840
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione
SMILESCc1cc(=O)n(C)c2c3c4c(ccc(=O)n4[C@@H](CN)CO3)cc12
InChIInChI=1S/C17H17N3O3/c1-9-5-14(22)19(2)16-12(9)6-10-3-4-13(21)20-11(7-18)8-23-17(16)15(10)20/h3-6,11H,7-8,18H2,1-2H3/t11-/m0/s1
InChIKeyMGURXQCAQSGAJH-NSHDSACASA-N
XLogP1.05
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
The IUPAC name of (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione (CID 138624840) is (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione.
What is the SMILES notation for (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
The canonical SMILES for (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione is Cc1cc(=O)n(C)c2c3c4c(ccc(=O)n4[C@@H](CN)CO3)cc12.
What is the InChIKey of (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
The InChIKey is MGURXQCAQSGAJH-NSHDSACASA-N. The full InChI is InChI=1S/C17H17N3O3/c1-9-5-14(22)19(2)16-12(9)6-10-3-4-13(21)20-11(7-18)8-23-17(16)15(10)20/h3-6,11H,7-8,18H2,1-2H3/t11-/m0/s1.
What are the key properties of (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione?
(14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione has a molecular weight of 311.34 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-(aminomethyl)-3,6-dimethyl-16-oxa-3,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8,10-pentaene-4,12-dione is sourced from PubChem (CID 138624840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).