(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

C22H30N6O — CID 95559160

IUPAC(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncn1)[C@H]1CCCN(C2CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C22H30N6O/c29-22(25-14-20-5-9-24-17-26-20)19-4-2-10-28(16-19)21-6-11-27(12-7-21)15-18-3-1-8-23-13-18/h1,3,5,8-9,13,17,19,21H,2,4,6-7,10-12,14-16H2,(H,25,29)/t19-/m0/s1
InChIKeyZXBGMVUUWQWOSC-IBGZPJMESA-N
MW394.52 g/mol
LogP1.86
Rot. Bonds6

About (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide (PubChem CID 95559160) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
PubChem CID95559160
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1ccncn1)[C@H]1CCCN(C2CCN(Cc3cccnc3)CC2)C1
InChIInChI=1S/C22H30N6O/c29-22(25-14-20-5-9-24-17-26-20)19-4-2-10-28(16-19)21-6-11-27(12-7-21)15-18-3-1-8-23-13-18/h1,3,5,8-9,13,17,19,21H,2,4,6-7,10-12,14-16H2,(H,25,29)/t19-/m0/s1
InChIKeyZXBGMVUUWQWOSC-IBGZPJMESA-N
XLogP1.86
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(pyridin-2-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873982
(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
CID 95552488
(3R)-N-(2-pyridin-3-ylethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96573997
(3R)-1-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 96573564
(3R)-N-[(1-methylimidazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96581071
N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70762061
(3R)-N-[(3-methylphenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96576575
(3S)-N-(2-methoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95218435
(3S)-N-(cyclohexylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96572438
N-(2-pyridin-3-ylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70731407
(3S)-N-[(5-methylfuran-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95554585
N-(3,3-dimethylbutyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56875611

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide (CID 95559160) is (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide is O=C(NCc1ccncn1)[C@H]1CCCN(C2CCN(Cc3cccnc3)CC2)C1.
What is the InChIKey of (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
The InChIKey is ZXBGMVUUWQWOSC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6O/c29-22(25-14-20-5-9-24-17-26-20)19-4-2-10-28(16-19)21-6-11-27(12-7-21)15-18-3-1-8-23-13-18/h1,3,5,8-9,13,17,19,21H,2,4,6-7,10-12,14-16H2,(H,25,29)/t19-/m0/s1.
What are the key properties of (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95559160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).