trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

C19H27N3O2 — CID 96526857

IUPACtrans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1cccnc1CNC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C19H27N3O2/c1-14-7-6-10-20-17(14)13-21-18(23)15-8-2-3-9-16(15)19(24)22-11-4-5-12-22/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyKJYFULWDDIWOTN-HOTGVXAUSA-N
MW329.44 g/mol
LogP2.44
Rot. Bonds4

About trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide

trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 96526857) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID96526857
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Nametrans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1cccnc1CNC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C19H27N3O2/c1-14-7-6-10-20-17(14)13-21-18(23)15-8-2-3-9-16(15)19(24)22-11-4-5-12-22/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H,21,23)/t15-,16-/m0/s1
InChIKeyKJYFULWDDIWOTN-HOTGVXAUSA-N
XLogP2.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 96526858
2-amino-N-[(3-methyl-2-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 64822512
3-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 113232203
1-acetyl-N-[(3-methyl-2-pyridinyl)methyl]azetidine-3-carboxamide
CID 73440375
3-hydroxy-N-[(3-methyl-2-pyridinyl)methyl]piperidine-1-carboxamide
CID 111104361
4-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784717
2-[(3-ethyl-2-pyridinyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 82732011
N-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119869411
2-[(3-methyl-2-pyridinyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815795
3-methyl-N-[(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxamide
CID 107068180
2-(hydroxymethyl)-N-[(3-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxamide
CID 111428254
cyclopropyl-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 171326322

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide (CID 96526857) is trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is Cc1cccnc1CNC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is KJYFULWDDIWOTN-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-7-6-10-20-17(14)13-21-18(23)15-8-2-3-9-16(15)19(24)22-11-4-5-12-22/h6-7,10,15-16H,2-5,8-9,11-13H2,1H3,(H,21,23)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(3-methyl-2-pyridinyl)methyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 96526857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).