1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride

C20H30Cl2N6O — CID 154894563

IUPAC1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1cc2n(n1)CCCNC2)N1CCC(Nc2ccccn2)CC1
InChIInChI=1S/C20H28N6O.2ClH/c27-20(6-5-17-14-18-15-21-9-3-11-26(18)24-17)25-12-7-16(8-13-25)23-19-4-1-2-10-22-19;;/h1-2,4,10,14,16,21H,3,5-9,11-13,15H2,(H,22,23);2*1H
InChIKeyWUTXTLOCYWCVSZ-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride

1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride (PubChem CID 154894563) has the molecular formula C20H30Cl2N6O and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride
PubChem CID154894563
Molecular FormulaC20H30Cl2N6O
Molecular Weight441.41 g/mol
Exact Mass440.19
IUPAC Name1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCc1cc2n(n1)CCCNC2)N1CCC(Nc2ccccn2)CC1
InChIInChI=1S/C20H28N6O.2ClH/c27-20(6-5-17-14-18-15-21-9-3-11-26(18)24-17)25-12-7-16(8-13-25)23-19-4-1-2-10-22-19;;/h1-2,4,10,14,16,21H,3,5-9,11-13,15H2,(H,22,23);2*1H
InChIKeyWUTXTLOCYWCVSZ-UHFFFAOYSA-N
XLogP2.65
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride with MolForge

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Related Compounds

3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1-thiomorpholin-4-ylpropan-1-one
CID 70734173
N-(1-pyrimidin-2-ylpiperidin-3-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;dihydrochloride
CID 154895073
1-(4-methylsulfonylpiperazin-1-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propan-1-one
CID 70775835
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 154894449
3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-1-one
CID 70742362
ethyl 3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoate
CID 112547177
2-amino-8-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70760797
N,N-dimethyl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 176890096
N-[(R)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 95876895
N-[(1-phenyltetrazol-5-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide;hydrochloride
CID 154895065
(3R)-3-(3-fluorophenyl)-4-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]piperazin-2-one
CID 95861004
[4-(pyridin-2-ylamino)piperidin-1-yl]-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-yl)methanone
CID 56895447

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride (CID 154894563) is 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride is Cl.Cl.O=C(CCc1cc2n(n1)CCCNC2)N1CCC(Nc2ccccn2)CC1.
What is the InChIKey of 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride?
The InChIKey is WUTXTLOCYWCVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.2ClH/c27-20(6-5-17-14-18-15-21-9-3-11-26(18)24-17)25-12-7-16(8-13-25)23-19-4-1-2-10-22-19;;/h1-2,4,10,14,16,21H,3,5-9,11-13,15H2,(H,22,23);2*1H.
What are the key properties of 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride?
1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride has a molecular weight of 441.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-2-ylamino)piperidin-1-yl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 154894563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).