(5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049638) has the molecular formula C34H50N4O4 and a molecular weight of 578.80 g/mol. Its IUPAC name is (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	87049638
Molecular Formula	C34H50N4O4
Molecular Weight	578.80 g/mol
Exact Mass	578.38
IUPAC Name	(5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCCN(CCC)CCCN1C(=O)[C@H]2C(C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
InChI	InChI=1S/C34H50N4O4/c1-5-19-37(20-6-2)21-10-22-38-30(32(40)36-25-11-8-7-9-12-25)34-18-17-27(42-34)28(29(34)33(38)41)31(39)35-26-15-13-24(14-16-26)23(3)4/h13-18,23,25,27-30H,5-12,19-22H2,1-4H3,(H,35,39)(H,36,40)/t27-,28?,29-,30?,34?/m1/s1
InChIKey	CWUPUCGPBIVOTO-NXQATJKLSA-N
XLogP	4.86
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	13
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049638) is (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCCN1C(=O)[C@H]2C(C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1.

What is the InChIKey of (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is CWUPUCGPBIVOTO-NXQATJKLSA-N. The full InChI is InChI=1S/C34H50N4O4/c1-5-19-37(20-6-2)21-10-22-38-30(32(40)36-25-11-8-7-9-12-25)34-18-17-27(42-34)28(29(34)33(38)41)31(39)35-26-15-13-24(14-16-26)23(3)4/h13-18,23,25,27-30H,5-12,19-22H2,1-4H3,(H,35,39)(H,36,40)/t27-,28?,29-,30?,34?/m1/s1.

What are the key properties of (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 578.80 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-2-N-cyclohexyl-3-[3-(dipropylamino)propyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).