methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C37H49ClN4O5 — CID 59620472

IUPACmethyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@H](OCCNC(=O)OC)[C@@H]2CCCN(C(=O)NC[C@H](CCc3ccc(OC)cc3)NC)C2)c1
InChIInChI=1S/C37H49ClN4O5/c1-5-26-9-6-10-28(23-26)34-32(12-7-13-33(34)38)35(47-22-20-40-37(44)46-4)29-11-8-21-42(25-29)36(43)41-24-30(39-2)17-14-27-15-18-31(45-3)19-16-27/h6-7,9-10,12-13,15-16,18-19,23,29-30,35,39H,5,8,11,14,17,20-22,24-25H2,1-4H3,(H,40,44)(H,41,43)/t29-,30+,35-/m1/s1
InChIKeyNBGSVANWDXTBIO-WFLWKIQJSA-N
MW665.28 g/mol
LogP6.63
Rot. Bonds15

About methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 59620472) has the molecular formula C37H49ClN4O5 and a molecular weight of 665.28 g/mol. Its IUPAC name is methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID59620472
Molecular FormulaC37H49ClN4O5
Molecular Weight665.28 g/mol
Exact Mass664.34
IUPAC Namemethyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@H](OCCNC(=O)OC)[C@@H]2CCCN(C(=O)NC[C@H](CCc3ccc(OC)cc3)NC)C2)c1
InChIInChI=1S/C37H49ClN4O5/c1-5-26-9-6-10-28(23-26)34-32(12-7-13-33(34)38)35(47-22-20-40-37(44)46-4)29-11-8-21-42(25-29)36(43)41-24-30(39-2)17-14-27-15-18-31(45-3)19-16-27/h6-7,9-10,12-13,15-16,18-19,23,29-30,35,39H,5,8,11,14,17,20-22,24-25H2,1-4H3,(H,40,44)(H,41,43)/t29-,30+,35-/m1/s1
InChIKeyNBGSVANWDXTBIO-WFLWKIQJSA-N
XLogP6.63
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.28
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate with MolForge

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Related Compounds

2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate
CID 91485801
2-[[3-chloro-2-(3-ethylphenyl)phenyl]-[1-[[3-(4-methoxyphenyl)-2-(methylamino)propyl]carbamoyl]piperidin-3-yl]methoxy]ethylcarbamic acid
CID 68780665
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate
CID 145490974
methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
CID 59201380
methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68716725
methyl N-[2-[(R)-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 70315941
methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 72529638
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
methyl N-[2-[(R)-(5-chloro-2-fluorophenyl)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 46224857
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201444
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(2,3-difluorophenyl)methoxy]ethyl]carbamate
CID 16717890
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 59620472) is methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CCc1cccc(-c2c(Cl)cccc2[C@H](OCCNC(=O)OC)[C@@H]2CCCN(C(=O)NC[C@H](CCc3ccc(OC)cc3)NC)C2)c1.
What is the InChIKey of methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is NBGSVANWDXTBIO-WFLWKIQJSA-N. The full InChI is InChI=1S/C37H49ClN4O5/c1-5-26-9-6-10-28(23-26)34-32(12-7-13-33(34)38)35(47-22-20-40-37(44)46-4)29-11-8-21-42(25-29)36(43)41-24-30(39-2)17-14-27-15-18-31(45-3)19-16-27/h6-7,9-10,12-13,15-16,18-19,23,29-30,35,39H,5,8,11,14,17,20-22,24-25H2,1-4H3,(H,40,44)(H,41,43)/t29-,30+,35-/m1/s1.
What are the key properties of methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 665.28 g/mol, XLogP of 6.63, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 59620472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).