methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

C60H56N4O11 — CID 6732011

IUPACmethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C
InChIInChI=1S/C60H56N4O11/c1-35(2)50(56(67)74-6)61-59(70)63-46-28-21-37(18-17-36-19-26-44(71-3)27-20-36)31-45(46)60(58(63)69)49(55(66)62-30-29-41-32-47(72-4)48(73-5)33-42(41)34-62)52-57(68)75-53(39-15-11-8-12-16-39)51(38-13-9-7-10-14-38)64(52)54(60)40-22-24-43(65)25-23-40/h7-16,19-28,31-33,35,49-54,65H,29-30,34H2,1-6H3,(H,61,70)/t49-,50-,51-,52-,53+,54+,60-/m0/s1
InChIKeyXQFQWAXSYZINPH-WGMSWAOOSA-N
MW1009.12 g/mol
LogP7.98
Rot. Bonds10

About methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (PubChem CID 6732011) has the molecular formula C60H56N4O11 and a molecular weight of 1009.12 g/mol. Its IUPAC name is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
PubChem CID6732011
Molecular FormulaC60H56N4O11
Molecular Weight1009.12 g/mol
Exact Mass1008.39
IUPAC Namemethyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C
InChIInChI=1S/C60H56N4O11/c1-35(2)50(56(67)74-6)61-59(70)63-46-28-21-37(18-17-36-19-26-44(71-3)27-20-36)31-45(46)60(58(63)69)49(55(66)62-30-29-41-32-47(72-4)48(73-5)33-42(41)34-62)52-57(68)75-53(39-15-11-8-12-16-39)51(38-13-9-7-10-14-38)64(52)54(60)40-22-24-43(65)25-23-40/h7-16,19-28,31-33,35,49-54,65H,29-30,34H2,1-6H3,(H,61,70)/t49-,50-,51-,52-,53+,54+,60-/m0/s1
InChIKeyXQFQWAXSYZINPH-WGMSWAOOSA-N
XLogP7.98
TPSA173.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.12
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (CID 6732011) is methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?
The InChIKey is XQFQWAXSYZINPH-WGMSWAOOSA-N. The full InChI is InChI=1S/C60H56N4O11/c1-35(2)50(56(67)74-6)61-59(70)63-46-28-21-37(18-17-36-19-26-44(71-3)27-20-36)31-45(46)60(58(63)69)49(55(66)62-30-29-41-32-47(72-4)48(73-5)33-42(41)34-62)52-57(68)75-53(39-15-11-8-12-16-39)51(38-13-9-7-10-14-38)64(52)54(60)40-22-24-43(65)25-23-40/h7-16,19-28,31-33,35,49-54,65H,29-30,34H2,1-6H3,(H,61,70)/t49-,50-,51-,52-,53+,54+,60-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 1009.12 g/mol, XLogP of 7.98, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6732011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).