methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C26H41ClN4O5 — CID 46861797

IUPACmethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H41ClN4O5/c1-28-17-23(15-19-8-12-35-13-9-19)30-25(32)31-11-4-6-21(18-31)24(20-5-3-7-22(27)16-20)36-14-10-29-26(33)34-2/h3,5,7,16,19,21,23-24,28H,4,6,8-15,17-18H2,1-2H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1
InChIKeyPNDYJPUJHZPECK-NHTMILBNSA-N
MW525.09 g/mol
LogP3.58
Rot. Bonds11

About methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 46861797) has the molecular formula C26H41ClN4O5 and a molecular weight of 525.09 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID46861797
Molecular FormulaC26H41ClN4O5
Molecular Weight525.09 g/mol
Exact Mass524.28
IUPAC Namemethyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIInChI=1S/C26H41ClN4O5/c1-28-17-23(15-19-8-12-35-13-9-19)30-25(32)31-11-4-6-21(18-31)24(20-5-3-7-22(27)16-20)36-14-10-29-26(33)34-2/h3,5,7,16,19,21,23-24,28H,4,6,8-15,17-18H2,1-2H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1
InChIKeyPNDYJPUJHZPECK-NHTMILBNSA-N
XLogP3.58
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 53.58
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-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 46861797) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNC[C@H](CC1CCOCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1.
What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is PNDYJPUJHZPECK-NHTMILBNSA-N. The full InChI is InChI=1S/C26H41ClN4O5/c1-28-17-23(15-19-8-12-35-13-9-19)30-25(32)31-11-4-6-21(18-31)24(20-5-3-7-22(27)16-20)36-14-10-29-26(33)34-2/h3,5,7,16,19,21,23-24,28H,4,6,8-15,17-18H2,1-2H3,(H,29,33)(H,30,32)/t21-,23+,24+/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 525.09 g/mol, XLogP of 3.58, 11 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-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 46861797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).