dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C63H57N5O16 — CID 6730562

IUPACdimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)OC
InChIInChI=1S/C63H57N5O16/c1-78-58(71)46(59(72)79-2)18-11-12-39-22-26-48-47(34-39)63(61(74)66(48)62(75)81-37-40-20-24-44(25-21-40)68(76)77)52(57(70)65-30-28-64(29-31-65)36-41-23-27-50-51(35-41)83-38-82-50)54-60(73)84-55(43-15-7-4-8-16-43)53(42-13-5-3-6-14-42)67(54)56(63)45-17-9-10-19-49(45)80-33-32-69/h3-10,13-17,19-27,34-35,46,52-56,69H,18,28-33,36-38H2,1-2H3/t52-,53-,54-,55+,56+,63-/m1/s1
InChIKeySDDHDKSCGSWSJU-KZNJJRDFSA-N
MW1140.17 g/mol
LogP6.75
Rot. Bonds15

About dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6730562) has the molecular formula C63H57N5O16 and a molecular weight of 1140.17 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
PubChem CID6730562
Molecular FormulaC63H57N5O16
Molecular Weight1140.17 g/mol
Exact Mass1139.38
IUPAC Namedimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)OC
InChIInChI=1S/C63H57N5O16/c1-78-58(71)46(59(72)79-2)18-11-12-39-22-26-48-47(34-39)63(61(74)66(48)62(75)81-37-40-20-24-44(25-21-40)68(76)77)52(57(70)65-30-28-64(29-31-65)36-41-23-27-50-51(35-41)83-38-82-50)54-60(73)84-55(43-15-7-4-8-16-43)53(42-13-5-3-6-14-42)67(54)56(63)45-17-9-10-19-49(45)80-33-32-69/h3-10,13-17,19-27,34-35,46,52-56,69H,18,28-33,36-38H2,1-2H3/t52-,53-,54-,55+,56+,63-/m1/s1
InChIKeySDDHDKSCGSWSJU-KZNJJRDFSA-N
XLogP6.75
TPSA243.36 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.17
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6730562) is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2OCCO)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
The InChIKey is SDDHDKSCGSWSJU-KZNJJRDFSA-N. The full InChI is InChI=1S/C63H57N5O16/c1-78-58(71)46(59(72)79-2)18-11-12-39-22-26-48-47(34-39)63(61(74)66(48)62(75)81-37-40-20-24-44(25-21-40)68(76)77)52(57(70)65-30-28-64(29-31-65)36-41-23-27-50-51(35-41)83-38-82-50)54-60(73)84-55(43-15-7-4-8-16-43)53(42-13-5-3-6-14-42)67(54)56(63)45-17-9-10-19-49(45)80-33-32-69/h3-10,13-17,19-27,34-35,46,52-56,69H,18,28-33,36-38H2,1-2H3/t52-,53-,54-,55+,56+,63-/m1/s1.
What are the key properties of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?
dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 1140.17 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6730562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).