methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H39N5O5 — CID 130291428

IUPACmethyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc3cn[nH]c3c2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N5O5/c1-45-37(44)41-35(34(26-11-4-2-5-12-26)27-13-6-3-7-14-27)36(43)40-32-15-9-8-10-25(32)16-19-30-22-38-23-31(47-30)24-46-29-18-17-28-21-39-42-33(28)20-29/h2-15,17-18,20-21,30-31,34-35,38H,16,19,22-24H2,1H3,(H,39,42)(H,40,43)(H,41,44)/t30-,31+,35?/m1/s1
InChIKeyQTMQFNANMLWMHT-AEDSXLOUSA-N
MW633.75 g/mol
LogP5.43
Rot. Bonds12

About methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 130291428) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID130291428
Molecular FormulaC37H39N5O5
Molecular Weight633.75 g/mol
Exact Mass633.30
IUPAC Namemethyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc3cn[nH]c3c2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39N5O5/c1-45-37(44)41-35(34(26-11-4-2-5-12-26)27-13-6-3-7-14-27)36(43)40-32-15-9-8-10-25(32)16-19-30-22-38-23-31(47-30)24-46-29-18-17-28-21-39-42-33(28)20-29/h2-15,17-18,20-21,30-31,34-35,38H,16,19,22-24H2,1H3,(H,39,42)(H,40,43)(H,41,44)/t30-,31+,35?/m1/s1
InChIKeyQTMQFNANMLWMHT-AEDSXLOUSA-N
XLogP5.43
TPSA126.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 130291428) is methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](COc2ccc3cn[nH]c3c2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is QTMQFNANMLWMHT-AEDSXLOUSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-45-37(44)41-35(34(26-11-4-2-5-12-26)27-13-6-3-7-14-27)36(43)40-32-15-9-8-10-25(32)16-19-30-22-38-23-31(47-30)24-46-29-18-17-28-21-39-42-33(28)20-29/h2-15,17-18,20-21,30-31,34-35,38H,16,19,22-24H2,1H3,(H,39,42)(H,40,43)(H,41,44)/t30-,31+,35?/m1/s1.
What are the key properties of methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 5.43, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[2-[(2R,6S)-6-(1H-indazol-6-yloxymethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 130291428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).