4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide

C27H28N4O2 — CID 160853639

IUPAC4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILES[C-]#[N+]c1ccc([C@@H](O)[C@H]2CCC(Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)C2)cn1
InChIInChI=1S/C27H28N4O2/c1-28-25-12-11-24(17-30-25)26(32)23-10-7-20(15-23)14-19-5-8-22(9-6-19)27(33)31(2)18-21-4-3-13-29-16-21/h3-6,8-9,11-13,16-17,20,23,26,32H,7,10,14-15,18H2,2H3/t20?,23-,26-/m0/s1
InChIKeyOQPKZGAXEOVJLW-KINFRSPJSA-N
MW440.55 g/mol
LogP4.99
Rot. Bonds7

About 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide

4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 160853639) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID160853639
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
SMILES[C-]#[N+]c1ccc([C@@H](O)[C@H]2CCC(Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)C2)cn1
InChIInChI=1S/C27H28N4O2/c1-28-25-12-11-24(17-30-25)26(32)23-10-7-20(15-23)14-19-5-8-22(9-6-19)27(33)31(2)18-21-4-3-13-29-16-21/h3-6,8-9,11-13,16-17,20,23,26,32H,7,10,14-15,18H2,2H3/t20?,23-,26-/m0/s1
InChIKeyOQPKZGAXEOVJLW-KINFRSPJSA-N
XLogP4.99
TPSA70.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 146810050
(S)-[(1S)-3-[(4-iodophenyl)methyl]cyclopentyl]-pyridin-3-ylmethanol
CID 158186388
4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide
CID 159902440
4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 158107420
ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium
CID 58125203
6-bromo-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 66463472
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43397555
N-methyl-6-propan-2-yloxy-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 78872697
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
tert-butyl (2R,5S)-2-[(1R)-1-(6-chloro-5-methyl-3-pyridinyl)ethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 122489277

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide (CID 160853639) is 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide is [C-]#[N+]c1ccc([C@@H](O)[C@H]2CCC(Cc3ccc(C(=O)N(C)Cc4cccnc4)cc3)C2)cn1.
What is the InChIKey of 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is OQPKZGAXEOVJLW-KINFRSPJSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-28-25-12-11-24(17-30-25)26(32)23-10-7-20(15-23)14-19-5-8-22(9-6-19)27(33)31(2)18-21-4-3-13-29-16-21/h3-6,8-9,11-13,16-17,20,23,26,32H,7,10,14-15,18H2,2H3/t20?,23-,26-/m0/s1.
What are the key properties of 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide?
4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 440.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 160853639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).