3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride

C19H31Cl2N5O2 — CID 173125101

IUPAC3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCCN(C3CCCCCC3)C2)cn1)NO
InChIInChI=1S/C19H29N5O2.2ClH/c25-19(23-26)10-9-15-12-21-18(13-20-15)22-16-6-5-11-24(14-16)17-7-3-1-2-4-8-17;;/h9-10,12-13,16-17,26H,1-8,11,14H2,(H,21,22)(H,23,25);2*1H/t16-;;/m1../s1
InChIKeyQYHIRYNJOVCLGD-GGMCWBHBSA-N
MW432.40 g/mol
LogP3.44
Rot. Bonds5

About 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride

3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride (PubChem CID 173125101) has the molecular formula C19H31Cl2N5O2 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
PubChem CID173125101
Molecular FormulaC19H31Cl2N5O2
Molecular Weight432.40 g/mol
Exact Mass431.19
IUPAC Name3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCCN(C3CCCCCC3)C2)cn1)NO
InChIInChI=1S/C19H29N5O2.2ClH/c25-19(23-26)10-9-15-12-21-18(13-20-15)22-16-6-5-11-24(14-16)17-7-3-1-2-4-8-17;;/h9-10,12-13,16-17,26H,1-8,11,14H2,(H,21,22)(H,23,25);2*1H/t16-;;/m1../s1
InChIKeyQYHIRYNJOVCLGD-GGMCWBHBSA-N
XLogP3.44
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87638278
(E)-3-[6-[[(3R)-1-cycloheptylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636226
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
(E)-N-hydroxy-3-[5-[[(3R)-1-(3-phenylpropyl)piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;dihydrochloride
CID 135900425
3-[5-[[(3R)-1-[2-(2-chlorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048729
3-[5-[[(3R)-1-[2-(2,4-difluorophenyl)ethyl]piperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 173048741
N-hydroxy-3-[5-[[(3R)-1-(1-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 136629773
acetic acid;N-hydroxy-3-[5-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide
CID 173125260
(E)-3-[5-[[(3R)-1-[2-(2,6-difluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 135900404
3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;tetrahydrochloride
CID 173048701
(E)-3-[5-[[(3R)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 135900392
(E)-N-hydroxy-3-[5-[[(3R)-1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enamide;trihydrochloride
CID 140500519

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The IUPAC name of 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride (CID 173125101) is 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride.
What is the SMILES notation for 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The canonical SMILES for 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride is Cl.Cl.O=C(C=Cc1cnc(N[C@@H]2CCCN(C3CCCCCC3)C2)cn1)NO.
What is the InChIKey of 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
The InChIKey is QYHIRYNJOVCLGD-GGMCWBHBSA-N. The full InChI is InChI=1S/C19H29N5O2.2ClH/c25-19(23-26)10-9-15-12-21-18(13-20-15)22-16-6-5-11-24(14-16)17-7-3-1-2-4-8-17;;/h9-10,12-13,16-17,26H,1-8,11,14H2,(H,21,22)(H,23,25);2*1H/t16-;;/m1../s1.
What are the key properties of 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride?
3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride has a molecular weight of 432.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3R)-1-cycloheptylpiperidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide;dihydrochloride is sourced from PubChem (CID 173125101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).