(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C63H60N4O13 — CID 6731245

IUPAC(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccc(OCCO)cc3)[C@@]13C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC4(O)CCCCCC4)cc13)CC2
InChIInChI=1S/C63H60N4O13/c1-76-51-36-45-28-32-64(38-46(45)37-52(51)77-2)58(69)53-55-59(70)80-56(43-15-9-6-10-16-43)54(42-13-7-5-8-14-42)66(55)57(44-20-24-48(25-21-44)78-34-33-68)63(53)49-35-40(27-31-62(73)29-11-3-4-12-30-62)19-26-50(49)65(60(63)71)61(72)79-39-41-17-22-47(23-18-41)67(74)75/h5-10,13-26,35-37,53-57,68,73H,3-4,11-12,28-30,32-34,38-39H2,1-2H3/t53-,54-,55-,56+,57+,63-/m0/s1
InChIKeyKDGQMZAFMFXFFJ-VUQSOFKQSA-N
MW1081.19 g/mol
LogP9.01
Rot. Bonds12

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731245) has the molecular formula C63H60N4O13 and a molecular weight of 1081.19 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6731245
Molecular FormulaC63H60N4O13
Molecular Weight1081.19 g/mol
Exact Mass1080.42
IUPAC Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccc(OCCO)cc3)[C@@]13C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC4(O)CCCCCC4)cc13)CC2
InChIInChI=1S/C63H60N4O13/c1-76-51-36-45-28-32-64(38-46(45)37-52(51)77-2)58(69)53-55-59(70)80-56(43-15-9-6-10-16-43)54(42-13-7-5-8-14-42)66(55)57(44-20-24-48(25-21-44)78-34-33-68)63(53)49-35-40(27-31-62(73)29-11-3-4-12-30-62)19-26-50(49)65(60(63)71)61(72)79-39-41-17-22-47(23-18-41)67(74)75/h5-10,13-26,35-37,53-57,68,73H,3-4,11-12,28-30,32-34,38-39H2,1-2H3/t53-,54-,55-,56+,57+,63-/m0/s1
InChIKeyKDGQMZAFMFXFFJ-VUQSOFKQSA-N
XLogP9.01
TPSA207.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.19
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731245) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccc(OCCO)cc3)[C@@]13C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC4(O)CCCCCC4)cc13)CC2.
What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is KDGQMZAFMFXFFJ-VUQSOFKQSA-N. The full InChI is InChI=1S/C63H60N4O13/c1-76-51-36-45-28-32-64(38-46(45)37-52(51)77-2)58(69)53-55-59(70)80-56(43-15-9-6-10-16-43)54(42-13-7-5-8-14-42)66(55)57(44-20-24-48(25-21-44)78-34-33-68)63(53)49-35-40(27-31-62(73)29-11-3-4-12-30-62)19-26-50(49)65(60(63)71)61(72)79-39-41-17-22-47(23-18-41)67(74)75/h5-10,13-26,35-37,53-57,68,73H,3-4,11-12,28-30,32-34,38-39H2,1-2H3/t53-,54-,55-,56+,57+,63-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 1081.19 g/mol, XLogP of 9.01, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).