(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

About (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99756435) has the molecular formula C32H44Cl2N4O4 and a molecular weight of 619.63 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	99756435
Molecular Formula	C32H44Cl2N4O4
Molecular Weight	619.63 g/mol
Exact Mass	618.27
IUPAC Name	(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChI	InChI=1S/C32H44Cl2N4O4/c1-5-12-37(13-6-2)14-15-38-28(30(40)36-24-9-7-8-19(3)20(24)4)32-11-10-25(42-32)26(27(32)31(38)41)29(39)35-23-17-21(33)16-22(34)18-23/h10-11,16-20,24-28H,5-9,12-15H2,1-4H3,(H,35,39)(H,36,40)/t19-,20+,24-,25+,26-,27+,28+,32+/m1/s1
InChIKey	UOFPZFWUNXOMDD-VMBFSZNWSA-N
XLogP	5.15
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	5.15
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 (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99756435) is (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.

What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is UOFPZFWUNXOMDD-VMBFSZNWSA-N. The full InChI is InChI=1S/C32H44Cl2N4O4/c1-5-12-37(13-6-2)14-15-38-28(30(40)36-24-9-7-8-19(3)20(24)4)32-11-10-25(42-32)26(27(32)31(38)41)29(39)35-23-17-21(33)16-22(34)18-23/h10-11,16-20,24-28H,5-9,12-15H2,1-4H3,(H,35,39)(H,36,40)/t19-,20+,24-,25+,26-,27+,28+,32+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 619.63 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99756435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).