N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane

C34H37N7O4 — CID 167575551

IUPACN-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cccc(Nc2nc3c(n(C)c2=O)OCc2c-3ccnc2N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c1.CC
InChIInChI=1S/C32H31N7O4.C2H6/c1-5-25(40)34-19-7-6-8-20(14-19)35-27-30(42)37(4)31-26(36-27)21-9-10-33-28(22(21)17-43-31)39-12-11-38-23(29(39)41)13-18-15-32(2,3)16-24(18)38;1-2/h5-10,13-14H,1,11-12,15-17H2,2-4H3,(H,34,40)(H,35,36);1-2H3
InChIKeyGMBHSORZTCAZEJ-UHFFFAOYSA-N
MW607.72 g/mol
LogP5.22
Rot. Bonds5

About N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane

N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane (PubChem CID 167575551) has the molecular formula C34H37N7O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane.

Molecular Properties

Compound NameN-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane
PubChem CID167575551
Molecular FormulaC34H37N7O4
Molecular Weight607.72 g/mol
Exact Mass607.29
IUPAC NameN-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane
SMILESC=CC(=O)Nc1cccc(Nc2nc3c(n(C)c2=O)OCc2c-3ccnc2N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c1.CC
InChIInChI=1S/C32H31N7O4.C2H6/c1-5-25(40)34-19-7-6-8-20(14-19)35-27-30(42)37(4)31-26(36-27)21-9-10-33-28(22(21)17-43-31)39-12-11-38-23(29(39)41)13-18-15-32(2,3)16-24(18)38;1-2/h5-10,13-14H,1,11-12,15-17H2,2-4H3,(H,34,40)(H,35,36);1-2H3
InChIKeyGMBHSORZTCAZEJ-UHFFFAOYSA-N
XLogP5.22
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane?
The IUPAC name of N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane (CID 167575551) is N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane.
What is the SMILES notation for N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane?
The canonical SMILES for N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane is C=CC(=O)Nc1cccc(Nc2nc3c(n(C)c2=O)OCc2c-3ccnc2N2CCn3c(cc4c3CC(C)(C)C4)C2=O)c1.CC.
What is the InChIKey of N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane?
The InChIKey is GMBHSORZTCAZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4.C2H6/c1-5-25(40)34-19-7-6-8-20(14-19)35-27-30(42)37(4)31-26(36-27)21-9-10-33-28(22(21)17-43-31)39-12-11-38-23(29(39)41)13-18-15-32(2,3)16-24(18)38;1-2/h5-10,13-14H,1,11-12,15-17H2,2-4H3,(H,34,40)(H,35,36);1-2H3.
What are the key properties of N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane?
N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane has a molecular weight of 607.72 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[11-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-6-methyl-5-oxo-8-oxa-3,6,12-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,11,13-pentaen-4-yl]amino]phenyl]prop-2-enamide;ethane is sourced from PubChem (CID 167575551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).