benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate

About benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate

benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate (PubChem CID 6609411) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate.

Molecular Properties

Compound Name	benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
PubChem CID	6609411
Molecular Formula	C32H38N2O7
Molecular Weight	562.66 g/mol
Exact Mass	562.27
IUPAC Name	benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate
SMILES	O=C1CCCCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)N[C@@H](C(=O)OCc2ccccc2)CO1
InChI	InChI=1S/C32H38N2O7/c35-20-27-17-24-13-9-10-15-26(24)19-34(27)29(36)18-25-14-7-2-1-3-8-16-30(37)40-22-28(33-31(25)38)32(39)41-21-23-11-5-4-6-12-23/h2,4-7,9-13,15,25,27-28,35H,1,3,8,14,16-22H2,(H,33,38)/t25-,27+,28-/m1/s1
InChIKey	ZGLBIAKGYMAISD-FPNNDXFKSA-N
XLogP	3.23
TPSA	122.24 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	3.23
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 benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The IUPAC name of benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate (CID 6609411) is benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate.

What is the SMILES notation for benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The canonical SMILES for benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate is O=C1CCCCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)N[C@@H](C(=O)OCc2ccccc2)CO1.

What is the InChIKey of benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

The InChIKey is ZGLBIAKGYMAISD-FPNNDXFKSA-N. The full InChI is InChI=1S/C32H38N2O7/c35-20-27-17-24-13-9-10-15-26(24)19-34(27)29(36)18-25-14-7-2-1-3-8-16-30(37)40-22-28(33-31(25)38)32(39)41-21-23-11-5-4-6-12-23/h2,4-7,9-13,15,25,27-28,35H,1,3,8,14,16-22H2,(H,33,38)/t25-,27+,28-/m1/s1.

What are the key properties of benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate?

benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate has a molecular weight of 562.66 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5,14-dioxo-1-oxa-4-azacyclotetradec-8-ene-3-carboxylate is sourced from PubChem (CID 6609411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).