[(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate

C37H44ClN5O4 — CID 91152360

IUPAC[(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCOC(=O)NC)c3cccc(Cl)c3-c3nc(C(C)C)c4ccccc4n3)C2)cc1
InChIInChI=1S/C37H44ClN5O4/c1-24(2)33-28-11-5-6-14-31(28)41-34(42-33)32-29(12-7-13-30(32)38)37(46,19-9-21-47-36(45)40-4)27-10-8-20-43(23-27)35(44)26-17-15-25(16-18-26)22-39-3/h5-7,11-18,24,27,39,46H,8-10,19-23H2,1-4H3,(H,40,45)/t27-,37+/m1/s1
InChIKeyONIMTGHWKWNIKQ-AYAMJOBCSA-N
MW658.24 g/mol
LogP6.67
Rot. Bonds11

About [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate

[(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate (PubChem CID 91152360) has the molecular formula C37H44ClN5O4 and a molecular weight of 658.24 g/mol. Its IUPAC name is [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate.

Molecular Properties

Compound Name[(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate
PubChem CID91152360
Molecular FormulaC37H44ClN5O4
Molecular Weight658.24 g/mol
Exact Mass657.31
IUPAC Name[(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate
SMILESCNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCOC(=O)NC)c3cccc(Cl)c3-c3nc(C(C)C)c4ccccc4n3)C2)cc1
InChIInChI=1S/C37H44ClN5O4/c1-24(2)33-28-11-5-6-14-31(28)41-34(42-33)32-29(12-7-13-30(32)38)37(46,19-9-21-47-36(45)40-4)27-10-8-20-43(23-27)35(44)26-17-15-25(16-18-26)22-39-3/h5-7,11-18,24,27,39,46H,8-10,19-23H2,1-4H3,(H,40,45)/t27-,37+/m1/s1
InChIKeyONIMTGHWKWNIKQ-AYAMJOBCSA-N
XLogP6.67
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.24
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate?
The IUPAC name of [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate (CID 91152360) is [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate.
What is the SMILES notation for [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate?
The canonical SMILES for [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate is CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCOC(=O)NC)c3cccc(Cl)c3-c3nc(C(C)C)c4ccccc4n3)C2)cc1.
What is the InChIKey of [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate?
The InChIKey is ONIMTGHWKWNIKQ-AYAMJOBCSA-N. The full InChI is InChI=1S/C37H44ClN5O4/c1-24(2)33-28-11-5-6-14-31(28)41-34(42-33)32-29(12-7-13-30(32)38)37(46,19-9-21-47-36(45)40-4)27-10-8-20-43(23-27)35(44)26-17-15-25(16-18-26)22-39-3/h5-7,11-18,24,27,39,46H,8-10,19-23H2,1-4H3,(H,40,45)/t27-,37+/m1/s1.
What are the key properties of [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate?
[(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate has a molecular weight of 658.24 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-chloro-2-(4-propan-2-ylquinazolin-2-yl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl] N-methylcarbamate is sourced from PubChem (CID 91152360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).