(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C63H63N5O9 — CID 6731231

IUPAC(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1ccc(N3CCOCC3)cc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C63H63N5O9/c1-42(44-15-7-4-8-16-44)64-61(73)67-52-30-21-43(31-34-62(74)32-13-2-3-14-33-62)41-51(52)63(60(67)72)53(58(70)65-48-24-26-49(27-25-48)66-35-38-75-39-36-66)55-59(71)77-56(46-19-11-6-12-20-46)54(45-17-9-5-10-18-45)68(55)57(63)47-22-28-50(29-23-47)76-40-37-69/h4-12,15-30,41-42,53-57,69,74H,2-3,13-14,32-33,35-40H2,1H3,(H,64,73)(H,65,70)/t42-,53+,54+,55+,56-,57-,63+/m1/s1
InChIKeyBZVHJMKIOOPRRM-CZSPCQMDSA-N
MW1034.22 g/mol
LogP9.11
Rot. Bonds11

About (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6731231) has the molecular formula C63H63N5O9 and a molecular weight of 1034.22 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

Compound Name(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID6731231
Molecular FormulaC63H63N5O9
Molecular Weight1034.22 g/mol
Exact Mass1033.46
IUPAC Name(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESC[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1ccc(N3CCOCC3)cc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1
InChIInChI=1S/C63H63N5O9/c1-42(44-15-7-4-8-16-44)64-61(73)67-52-30-21-43(31-34-62(74)32-13-2-3-14-33-62)41-51(52)63(60(67)72)53(58(70)65-48-24-26-49(27-25-48)66-35-38-75-39-36-66)55-59(71)77-56(46-19-11-6-12-20-46)54(45-17-9-5-10-18-45)68(55)57(63)47-22-28-50(29-23-47)76-40-37-69/h4-12,15-30,41-42,53-57,69,74H,2-3,13-14,32-33,35-40H2,1H3,(H,64,73)(H,65,70)/t42-,53+,54+,55+,56-,57-,63+/m1/s1
InChIKeyBZVHJMKIOOPRRM-CZSPCQMDSA-N
XLogP9.11
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.22
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6731231) is (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.
What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](C(=O)Nc1ccc(N3CCOCC3)cc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is BZVHJMKIOOPRRM-CZSPCQMDSA-N. The full InChI is InChI=1S/C63H63N5O9/c1-42(44-15-7-4-8-16-44)64-61(73)67-52-30-21-43(31-34-62(74)32-13-2-3-14-33-62)41-51(52)63(60(67)72)53(58(70)65-48-24-26-49(27-25-48)66-35-38-75-39-36-66)55-59(71)77-56(46-19-11-6-12-20-46)54(45-17-9-5-10-18-45)68(55)57(63)47-22-28-50(29-23-47)76-40-37-69/h4-12,15-30,41-42,53-57,69,74H,2-3,13-14,32-33,35-40H2,1H3,(H,64,73)(H,65,70)/t42-,53+,54+,55+,56-,57-,63+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
(3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 1034.22 g/mol, XLogP of 9.11, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,8S,8aS)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 6731231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).