(3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

C19H29N5O2 — CID 72877029

IUPAC(3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCc1cnccc1NCCNC(=O)[C@H]1CNC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C19H29N5O2/c1-14-11-20-5-4-17(14)22-6-7-23-18(25)15-10-16(13-21-12-15)19(26)24-8-2-3-9-24/h4-5,11,15-16,21H,2-3,6-10,12-13H2,1H3,(H,20,22)(H,23,25)/t15-,16-/m1/s1
InChIKeyLACWFGBZWNWWLO-HZPDHXFCSA-N
MW359.47 g/mol
LogP0.77
Rot. Bonds6

About (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

(3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 72877029) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
PubChem CID72877029
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name(3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCc1cnccc1NCCNC(=O)[C@H]1CNC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C19H29N5O2/c1-14-11-20-5-4-17(14)22-6-7-23-18(25)15-10-16(13-21-12-15)19(26)24-8-2-3-9-24/h4-5,11,15-16,21H,2-3,6-10,12-13H2,1H3,(H,20,22)(H,23,25)/t15-,16-/m1/s1
InChIKeyLACWFGBZWNWWLO-HZPDHXFCSA-N
XLogP0.77
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (CID 72877029) is (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is Cc1cnccc1NCCNC(=O)[C@H]1CNC[C@H](C(=O)N2CCCC2)C1.
What is the InChIKey of (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is LACWFGBZWNWWLO-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H29N5O2/c1-14-11-20-5-4-17(14)22-6-7-23-18(25)15-10-16(13-21-12-15)19(26)24-8-2-3-9-24/h4-5,11,15-16,21H,2-3,6-10,12-13H2,1H3,(H,20,22)(H,23,25)/t15-,16-/m1/s1.
What are the key properties of (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
(3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 72877029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).