2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate

C41H45N5O9 — CID 122596814

IUPAC2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate
SMILESCOc1cc2c(cc1CNC[C@H](O)c1ccc(O)c3c1OCC(=O)N3)CCN2C(=O)OCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C41H45N5O9/c1-52-36-22-33-27(21-28(36)23-42-24-35(48)31-11-12-34(47)38-39(31)54-25-37(49)44-38)13-18-46(33)41(51)53-20-19-45-16-14-29(15-17-45)55-40(50)43-32-10-6-5-9-30(32)26-7-3-2-4-8-26/h2-12,21-22,29,35,42,47-48H,13-20,23-25H2,1H3,(H,43,50)(H,44,49)/t35-/m0/s1
InChIKeyXUPNPGNVKJHNNX-DHUJRADRSA-N
MW751.84 g/mol
LogP5.43
Rot. Bonds12

About 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate

2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 122596814) has the molecular formula C41H45N5O9 and a molecular weight of 751.84 g/mol. Its IUPAC name is 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate
PubChem CID122596814
Molecular FormulaC41H45N5O9
Molecular Weight751.84 g/mol
Exact Mass751.32
IUPAC Name2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate
SMILESCOc1cc2c(cc1CNC[C@H](O)c1ccc(O)c3c1OCC(=O)N3)CCN2C(=O)OCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C41H45N5O9/c1-52-36-22-33-27(21-28(36)23-42-24-35(48)31-11-12-34(47)38-39(31)54-25-37(49)44-38)13-18-46(33)41(51)53-20-19-45-16-14-29(15-17-45)55-40(50)43-32-10-6-5-9-30(32)26-7-3-2-4-8-26/h2-12,21-22,29,35,42,47-48H,13-20,23-25H2,1H3,(H,43,50)(H,44,49)/t35-/m0/s1
InChIKeyXUPNPGNVKJHNNX-DHUJRADRSA-N
XLogP5.43
TPSA171.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.84
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate
CID 174864342
[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 122596792
[1-[2-[6-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 129296232
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 122698079
[1-[3-[[5-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184946
[1-[3-[4-[[[(2R)-2-(3-amino-4-hydroxyphenyl)-2-hydroxyethyl]amino]methyl]-2-chloro-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184917
[1-[3-[[5-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90909282
[(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050080
[2-[2-[4-[2-[3-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050333
[(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate
CID 122596867
[(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 129050319
[1-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-6-methoxyindol-1-yl]-3-oxopropyl]piperidin-4-yl] N-[2-(4-hydroxyphenyl)phenyl]carbamate
CID 151589711

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate (CID 122596814) is 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate is COc1cc2c(cc1CNC[C@H](O)c1ccc(O)c3c1OCC(=O)N3)CCN2C(=O)OCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is XUPNPGNVKJHNNX-DHUJRADRSA-N. The full InChI is InChI=1S/C41H45N5O9/c1-52-36-22-33-27(21-28(36)23-42-24-35(48)31-11-12-34(47)38-39(31)54-25-37(49)44-38)13-18-46(33)41(51)53-20-19-45-16-14-29(15-17-45)55-40(50)43-32-10-6-5-9-30(32)26-7-3-2-4-8-26/h2-12,21-22,29,35,42,47-48H,13-20,23-25H2,1H3,(H,43,50)(H,44,49)/t35-/m0/s1.
What are the key properties of 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate?
2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 751.84 g/mol, XLogP of 5.43, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl 5-[[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-6-methoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 122596814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).