tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C42H46N2O9 — CID 118183362

About tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 118183362) has the molecular formula C42H46N2O9 and a molecular weight of 722.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 118183362
• Molecular Formula: C42H46N2O9
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.32
• IUPAC Name: tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3c2c1
• InChI: InChI=1S/C42H46N2O9/c1-42(2,3)53-41(47)43-34(17-24-9-12-27(45)13-10-24)40(46)44-16-15-26-19-35(49-5)36(50-6)21-30(26)39(44)33-18-25-11-14-28(48-4)20-29(25)31-22-37(51-7)38(52-8)23-32(31)33/h9-14,18-23,34,39,45H,15-17H2,1-8H3,(H,43,47)/t34-,39?/m0/s1
• InChIKey: KLSIWDWQSJHGQB-PFADGEOKSA-N
• XLogP: 7.35
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 118183362) is tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is COc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)OC(C)(C)C)c3cc(OC)c(OC)cc3c2c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is KLSIWDWQSJHGQB-PFADGEOKSA-N. The full InChI is InChI=1S/C42H46N2O9/c1-42(2,3)53-41(47)43-34(17-24-9-12-27(45)13-10-24)40(46)44-16-15-26-19-35(49-5)36(50-6)21-30(26)39(44)33-18-25-11-14-28(48-4)20-29(25)31-22-37(51-7)38(52-8)23-32(31)33/h9-14,18-23,34,39,45H,15-17H2,1-8H3,(H,43,47)/t34-,39?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 722.84 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[6,7-dimethoxy-1-(3,6,7-trimethoxyphenanthren-9-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118183362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).