methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate

C33H47ClN4O4 — CID 25056160

IUPACmethyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cncc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCC(CNC)CC3)C2)c1
InChIInChI=1S/C33H47ClN4O4/c1-4-23-8-5-9-26(18-23)30-28(20-36-21-29(30)34)33(41,15-7-16-37-32(40)42-3)27-10-6-17-38(22-27)31(39)25-13-11-24(12-14-25)19-35-2/h5,8-9,18,20-21,24-25,27,35,41H,4,6-7,10-17,19,22H2,1-3H3,(H,37,40)/t24?,25?,27-,33+/m1/s1
InChIKeyKEFARRWTMBSIRG-YQONXPMQSA-N
MW599.22 g/mol
LogP5.55
Rot. Bonds11

About methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate

methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate (PubChem CID 25056160) has the molecular formula C33H47ClN4O4 and a molecular weight of 599.22 g/mol. Its IUPAC name is methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate
PubChem CID25056160
Molecular FormulaC33H47ClN4O4
Molecular Weight599.22 g/mol
Exact Mass598.33
IUPAC Namemethyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate
SMILESCCc1cccc(-c2c(Cl)cncc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCC(CNC)CC3)C2)c1
InChIInChI=1S/C33H47ClN4O4/c1-4-23-8-5-9-26(18-23)30-28(20-36-21-29(30)34)33(41,15-7-16-37-32(40)42-3)27-10-6-17-38(22-27)31(39)25-13-11-24(12-14-25)19-35-2/h5,8-9,18,20-21,24-25,27,35,41H,4,6-7,10-17,19,22H2,1-3H3,(H,37,40)/t24?,25?,27-,33+/m1/s1
InChIKeyKEFARRWTMBSIRG-YQONXPMQSA-N
XLogP5.55
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.22
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate?
The IUPAC name of methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate (CID 25056160) is methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate.
What is the SMILES notation for methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate?
The canonical SMILES for methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(Cl)cncc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCC(CNC)CC3)C2)c1.
What is the InChIKey of methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate?
The InChIKey is KEFARRWTMBSIRG-YQONXPMQSA-N. The full InChI is InChI=1S/C33H47ClN4O4/c1-4-23-8-5-9-26(18-23)30-28(20-36-21-29(30)34)33(41,15-7-16-37-32(40)42-3)27-10-6-17-38(22-27)31(39)25-13-11-24(12-14-25)19-35-2/h5,8-9,18,20-21,24-25,27,35,41H,4,6-7,10-17,19,22H2,1-3H3,(H,37,40)/t24?,25?,27-,33+/m1/s1.
What are the key properties of methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate?
methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 599.22 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S)-4-[5-chloro-4-(3-ethylphenyl)-3-pyridinyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 25056160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).