prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

C60H63N5O12 — CID 23748539

IUPACprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CCCCN(C)C)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C60H63N5O12/c1-4-31-75-57(70)48-51-58(71)77-52(38-18-9-6-10-19-38)50(37-16-7-5-8-17-37)65(51)53(60(48)44-22-11-12-23-45(44)62-59(60)72)39-25-27-41(28-26-39)74-33-34-76-56(69)43-36-47-54(67)61-46(24-13-14-29-63(2)3)55(68)64(47)49(43)40-20-15-21-42(35-40)73-32-30-66/h4-12,15-23,25-28,35,43,46-53,66H,1,13-14,24,29-34,36H2,2-3H3,(H,61,67)(H,62,72)/t43-,46-,47-,48-,49-,50-,51-,52+,53+,60-/m0/s1
InChIKeyXTTILAQSWQDPHD-ZLBVTVGMSA-N
MW1046.19 g/mol
LogP6.17
Rot. Bonds20

About prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate

prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (PubChem CID 23748539) has the molecular formula C60H63N5O12 and a molecular weight of 1046.19 g/mol. Its IUPAC name is prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
PubChem CID23748539
Molecular FormulaC60H63N5O12
Molecular Weight1046.19 g/mol
Exact Mass1045.45
IUPAC Nameprop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
SMILESC=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CCCCN(C)C)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C60H63N5O12/c1-4-31-75-57(70)48-51-58(71)77-52(38-18-9-6-10-19-38)50(37-16-7-5-8-17-37)65(51)53(60(48)44-22-11-12-23-45(44)62-59(60)72)39-25-27-41(28-26-39)74-33-34-76-56(69)43-36-47-54(67)61-46(24-13-14-29-63(2)3)55(68)64(47)49(43)40-20-15-21-42(35-40)73-32-30-66/h4-12,15-23,25-28,35,43,46-53,66H,1,13-14,24,29-34,36H2,2-3H3,(H,61,67)(H,62,72)/t43-,46-,47-,48-,49-,50-,51-,52+,53+,60-/m0/s1
InChIKeyXTTILAQSWQDPHD-ZLBVTVGMSA-N
XLogP6.17
TPSA202.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.19
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The IUPAC name of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate (CID 23748539) is prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate.
What is the SMILES notation for prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The canonical SMILES for prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)N[C@@H](CCCCN(C)C)C(=O)N4[C@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
The InChIKey is XTTILAQSWQDPHD-ZLBVTVGMSA-N. The full InChI is InChI=1S/C60H63N5O12/c1-4-31-75-57(70)48-51-58(71)77-52(38-18-9-6-10-19-38)50(37-16-7-5-8-17-37)65(51)53(60(48)44-22-11-12-23-45(44)62-59(60)72)39-25-27-41(28-26-39)74-33-34-76-56(69)43-36-47-54(67)61-46(24-13-14-29-63(2)3)55(68)64(47)49(43)40-20-15-21-42(35-40)73-32-30-66/h4-12,15-23,25-28,35,43,46-53,66H,1,13-14,24,29-34,36H2,2-3H3,(H,61,67)(H,62,72)/t43-,46-,47-,48-,49-,50-,51-,52+,53+,60-/m0/s1.
What are the key properties of prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate?
prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate has a molecular weight of 1046.19 g/mol, XLogP of 6.17, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-[2-[(3S,6R,7S,8aS)-3-[4-(dimethylamino)butyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate is sourced from PubChem (CID 23748539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).