dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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

C60H61N5O14 — CID 6729959

IUPACdimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)OC
InChIInChI=1S/C60H61N5O14/c1-36(2)48(56(70)76-5)62-59(73)64-46-28-19-37(13-12-18-44(54(68)74-3)55(69)75-4)35-45(46)60(58(64)72)47(53(67)61-41-22-24-42(25-23-41)63-29-32-77-33-30-63)50-57(71)79-51(39-16-10-7-11-17-39)49(38-14-8-6-9-15-38)65(50)52(60)40-20-26-43(27-21-40)78-34-31-66/h6-11,14-17,19-28,35-36,44,47-52,66H,18,29-34H2,1-5H3,(H,61,67)(H,62,73)/t47-,48+,49-,50-,51+,52+,60-/m1/s1
InChIKeyNQWGETGNAOBEIO-BYZUWHFCSA-N
MW1076.17 g/mol
LogP5.81
Rot. Bonds15

About dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 6729959) has the molecular formula C60H61N5O14 and a molecular weight of 1076.17 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 CID6729959
Molecular FormulaC60H61N5O14
Molecular Weight1076.17 g/mol
Exact Mass1075.42
IUPAC Namedimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)OC
InChIInChI=1S/C60H61N5O14/c1-36(2)48(56(70)76-5)62-59(73)64-46-28-19-37(13-12-18-44(54(68)74-3)55(69)75-4)35-45(46)60(58(64)72)47(53(67)61-41-22-24-42(25-23-41)63-29-32-77-33-30-63)50-57(71)79-51(39-16-10-7-11-17-39)49(38-14-8-6-9-15-38)65(50)52(60)40-20-26-43(27-21-40)78-34-31-66/h6-11,14-17,19-28,35-36,44,47-52,66H,18,29-34H2,1-5H3,(H,61,67)(H,62,73)/t47-,48+,49-,50-,51+,52+,60-/m1/s1
InChIKeyNQWGETGNAOBEIO-BYZUWHFCSA-N
XLogP5.81
TPSA228.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.17
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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

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 dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 6729959) is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 NQWGETGNAOBEIO-BYZUWHFCSA-N. The full InChI is InChI=1S/C60H61N5O14/c1-36(2)48(56(70)76-5)62-59(73)64-46-28-19-37(13-12-18-44(54(68)74-3)55(69)75-4)35-45(46)60(58(64)72)47(53(67)61-41-22-24-42(25-23-41)63-29-32-77-33-30-63)50-57(71)79-51(39-16-10-7-11-17-39)49(38-14-8-6-9-15-38)65(50)52(60)40-20-26-43(27-21-40)78-34-31-66/h6-11,14-17,19-28,35-36,44,47-52,66H,18,29-34H2,1-5H3,(H,61,67)(H,62,73)/t47-,48+,49-,50-,51+,52+,60-/m1/s1.
What are the key properties of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 1076.17 g/mol, XLogP of 5.81, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 6729959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).