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

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

(1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98110893) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is (1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name	(1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID	98110893
Molecular Formula	C32H43N3O5
Molecular Weight	549.71 g/mol
Exact Mass	549.32
IUPAC Name	(1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILES	COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1
InChI	InChI=1S/C32H43N3O5/c1-31-18-19-32(40-31)26(25(31)28(36)33-22-9-5-3-6-10-22)30(38)35(20-17-21-13-15-24(39-2)16-14-21)27(32)29(37)34-23-11-7-4-8-12-23/h13-16,18-19,22-23,25-27H,3-12,17,20H2,1-2H3,(H,33,36)(H,34,37)/t25-,26+,27-,31+,32-/m1/s1
InChIKey	SHQCEMLQVKQECN-PDAGDRRTSA-N
XLogP	3.68
TPSA	96.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	3.68
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 (1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98110893) is (1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)NC4CCCCC4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1.

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

The InChIKey is SHQCEMLQVKQECN-PDAGDRRTSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-31-18-19-32(40-31)26(25(31)28(36)33-22-9-5-3-6-10-22)30(38)35(20-17-21-13-15-24(39-2)16-14-21)27(32)29(37)34-23-11-7-4-8-12-23/h13-16,18-19,22-23,25-27H,3-12,17,20H2,1-2H3,(H,33,36)(H,34,37)/t25-,26+,27-,31+,32-/m1/s1.

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

(1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 549.71 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6S,7S)-2-N,6-N-dicyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98110893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).