(1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C25H29ClN4O3 — CID 171697564

IUPAC(1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)CCCc1cccnc1
InChIInChI=1S/C25H29ClN4O3/c26-20-15-19(6-7-21(20)29-9-11-33-12-10-29)28-25(32)23-14-18-13-22(18)30(23)24(31)5-1-3-17-4-2-8-27-16-17/h2,4,6-8,15-16,18,22-23H,1,3,5,9-14H2,(H,28,32)/t18-,22-,23+/m1/s1
InChIKeyCZAGFABTUOQILC-YSZBQJHXSA-N
MW468.99 g/mol
LogP3.52
Rot. Bonds7

About (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 171697564) has the molecular formula C25H29ClN4O3 and a molecular weight of 468.99 g/mol. Its IUPAC name is (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID171697564
Molecular FormulaC25H29ClN4O3
Molecular Weight468.99 g/mol
Exact Mass468.19
IUPAC Name(1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)CCCc1cccnc1
InChIInChI=1S/C25H29ClN4O3/c26-20-15-19(6-7-21(20)29-9-11-33-12-10-29)28-25(32)23-14-18-13-22(18)30(23)24(31)5-1-3-17-4-2-8-27-16-17/h2,4,6-8,15-16,18,22-23H,1,3,5,9-14H2,(H,28,32)/t18-,22-,23+/m1/s1
InChIKeyCZAGFABTUOQILC-YSZBQJHXSA-N
XLogP3.52
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 171697564) is (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)CCCc1cccnc1.
What is the InChIKey of (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is CZAGFABTUOQILC-YSZBQJHXSA-N. The full InChI is InChI=1S/C25H29ClN4O3/c26-20-15-19(6-7-21(20)29-9-11-33-12-10-29)28-25(32)23-14-18-13-22(18)30(23)24(31)5-1-3-17-4-2-8-27-16-17/h2,4,6-8,15-16,18,22-23H,1,3,5,9-14H2,(H,28,32)/t18-,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-pyridin-3-ylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 171697564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).