N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

About N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 6616582) has the molecular formula C33H43N5O4 and a molecular weight of 573.74 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

Compound Name	N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
PubChem CID	6616582
Molecular Formula	C33H43N5O4
Molecular Weight	573.74 g/mol
Exact Mass	573.33
IUPAC Name	N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILES	O=C(CCN1CCOCC1)Nc1cc(C(=O)NCCC2=CCCCC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2
InChI	InChI=1S/C33H43N5O4/c39-31(12-14-36-15-17-42-18-16-36)35-28-20-26(33(41)34-13-11-24-5-2-1-3-6-24)9-10-30(28)37-21-25-19-27(23-37)29-7-4-8-32(40)38(29)22-25/h4-5,7-10,20,25,27H,1-3,6,11-19,21-23H2,(H,34,41)(H,35,39)
InChIKey	DRFAIUFQHJYVGG-UHFFFAOYSA-N
XLogP	3.75
TPSA	95.91 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 6616582) is N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is O=C(CCN1CCOCC1)Nc1cc(C(=O)NCCC2=CCCCC2)ccc1N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is DRFAIUFQHJYVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4/c39-31(12-14-36-15-17-42-18-16-36)35-28-20-26(33(41)34-13-11-24-5-2-1-3-6-24)9-10-30(28)37-21-25-19-27(23-37)29-7-4-8-32(40)38(29)22-25/h4-5,7-10,20,25,27H,1-3,6,11-19,21-23H2,(H,34,41)(H,35,39).

What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 573.74 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(3-morpholin-4-ylpropanoylamino)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 6616582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).