trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

C29H41N5O5 — CID 25129399

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OCCN1CCOCC1
InChIInChI=1S/C29H41N5O5/c1-37-25-7-6-22(20-26(25)39-19-16-32-14-17-38-18-15-32)33-10-12-34(13-11-33)28(36)24-5-3-2-4-23(24)27(35)31-29(21-30)8-9-29/h6-7,20,23-24H,2-5,8-19H2,1H3,(H,31,35)/t23-,24-/m1/s1
InChIKeyUXWBYZHFWIIGDA-DNQXCXABSA-N
MW539.68 g/mol
LogP2.03
Rot. Bonds9

About trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 25129399) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID25129399
Molecular FormulaC29H41N5O5
Molecular Weight539.68 g/mol
Exact Mass539.31
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OCCN1CCOCC1
InChIInChI=1S/C29H41N5O5/c1-37-25-7-6-22(20-26(25)39-19-16-32-14-17-38-18-15-32)33-10-12-34(13-11-33)28(36)24-5-3-2-4-23(24)27(35)31-29(21-30)8-9-29/h6-7,20,23-24H,2-5,8-19H2,1H3,(H,31,35)/t23-,24-/m1/s1
InChIKeyUXWBYZHFWIIGDA-DNQXCXABSA-N
XLogP2.03
TPSA107.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 25129399) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1OCCN1CCOCC1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is UXWBYZHFWIIGDA-DNQXCXABSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-37-25-7-6-22(20-26(25)39-19-16-32-14-17-38-18-15-32)33-10-12-34(13-11-33)28(36)24-5-3-2-4-23(24)27(35)31-29(21-30)8-9-29/h6-7,20,23-24H,2-5,8-19H2,1H3,(H,31,35)/t23-,24-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25129399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).