pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867370) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23867370
Molecular Formula	C33H40N2O6
Molecular Weight	560.69 g/mol
Exact Mass	560.29
IUPAC Name	pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(CC)O3
InChI	InChI=1S/C33H40N2O6/c1-4-7-10-21-40-31(39)27-26-29(37)35(19-11-20-36)28(33(26)17-16-32(27,6-3)41-33)30(38)34(18-5-2)25-15-14-23-12-8-9-13-24(23)22-25/h4-5,8-9,12-15,22,26-28,36H,1-2,6-7,10-11,16-21H2,3H3/t26-,27+,28?,32-,33?/m0/s1
InChIKey	LQFVJXIOUXIULI-YKVKTXLQSA-N
XLogP	4.41
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867370) is pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(CC)O3.

What is the InChIKey of pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is LQFVJXIOUXIULI-YKVKTXLQSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-4-7-10-21-40-31(39)27-26-29(37)35(19-11-20-36)28(33(26)17-16-32(27,6-3)41-33)30(38)34(18-5-2)25-15-14-23-12-8-9-13-24(23)22-25/h4-5,8-9,12-15,22,26-28,36H,1-2,6-7,10-11,16-21H2,3H3/t26-,27+,28?,32-,33?/m0/s1.

What are the key properties of pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).