1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

C25H36N6O2 — CID 156856600

IUPAC1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(CCN3C4COCC3C4)CC2)CCN(Cc2ccnc(N)c2)CC1
InChIInChI=1S/C25H36N6O2/c26-18-25(5-11-29(12-6-25)15-20-1-7-28-23(27)13-20)24(32)30-8-2-19(3-9-30)4-10-31-21-14-22(31)17-33-16-21/h1,7,13,19,21-22H,2-6,8-12,14-17H2,(H2,27,28)
InChIKeyNGRLEEKBTMFMQR-UHFFFAOYSA-N
MW452.60 g/mol
LogP1.87
Rot. Bonds6

About 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile

1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 156856600) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
PubChem CID156856600
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
SMILESN#CC1(C(=O)N2CCC(CCN3C4COCC3C4)CC2)CCN(Cc2ccnc(N)c2)CC1
InChIInChI=1S/C25H36N6O2/c26-18-25(5-11-29(12-6-25)15-20-1-7-28-23(27)13-20)24(32)30-8-2-19(3-9-30)4-10-31-21-14-22(31)17-33-16-21/h1,7,13,19,21-22H,2-6,8-12,14-17H2,(H2,27,28)
InChIKeyNGRLEEKBTMFMQR-UHFFFAOYSA-N
XLogP1.87
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile (CID 156856600) is 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is N#CC1(C(=O)N2CCC(CCN3C4COCC3C4)CC2)CCN(Cc2ccnc(N)c2)CC1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is NGRLEEKBTMFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O2/c26-18-25(5-11-29(12-6-25)15-20-1-7-28-23(27)13-20)24(32)30-8-2-19(3-9-30)4-10-31-21-14-22(31)17-33-16-21/h1,7,13,19,21-22H,2-6,8-12,14-17H2,(H2,27,28).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile?
1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 452.60 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-4-[4-[2-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)ethyl]piperidine-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 156856600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).