(3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride

C21H36Cl2N4O2 — CID 154890188

IUPAC(3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride
SMILESCc1ccc(C2(CN3CCCN([C@H]4COC[C@@H]4O)CC3)CCNCC2)nc1.Cl.Cl
InChIInChI=1S/C21H34N4O2.2ClH/c1-17-3-4-20(23-13-17)21(5-7-22-8-6-21)16-24-9-2-10-25(12-11-24)18-14-27-15-19(18)26;;/h3-4,13,18-19,22,26H,2,5-12,14-16H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyJJBZMAXAOUSMSR-JYRWABTFSA-N
MW447.45 g/mol
LogP1.62
Rot. Bonds4

About (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride

(3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride (PubChem CID 154890188) has the molecular formula C21H36Cl2N4O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride
PubChem CID154890188
Molecular FormulaC21H36Cl2N4O2
Molecular Weight447.45 g/mol
Exact Mass446.22
IUPAC Name(3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride
SMILESCc1ccc(C2(CN3CCCN([C@H]4COC[C@@H]4O)CC3)CCNCC2)nc1.Cl.Cl
InChIInChI=1S/C21H34N4O2.2ClH/c1-17-3-4-20(23-13-17)21(5-7-22-8-6-21)16-24-9-2-10-25(12-11-24)18-14-27-15-19(18)26;;/h3-4,13,18-19,22,26H,2,5-12,14-16H2,1H3;2*1H/t18-,19-;;/m0../s1
InChIKeyJJBZMAXAOUSMSR-JYRWABTFSA-N
XLogP1.62
TPSA60.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]piperidine-4-carboxylate
CID 50955381
(5S)-5-[4-(5-methyl-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95208559
(3R,4S)-4-[4-[(2,3-difluoro-4-methylphenyl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 74238377
[4-(5-methyl-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 56716428
4-piperazin-1-yloxolan-3-ol
CID 126973224
(1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131841717
(3S,4R)-4-[4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133131382
(3R,4S)-4-[4-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 91832209
(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133133988
1-methyl-4-[(4-phenylpiperidin-4-yl)methyl]-1,4-diazepane
CID 63155146
1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]methanamine
CID 95129547
1-[4-[[4-[(3R,4S)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]methyl]thiophen-2-yl]ethanone
CID 133119698

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride?
The IUPAC name of (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride (CID 154890188) is (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride?
The canonical SMILES for (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride is Cc1ccc(C2(CN3CCCN([C@H]4COC[C@@H]4O)CC3)CCNCC2)nc1.Cl.Cl.
What is the InChIKey of (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride?
The InChIKey is JJBZMAXAOUSMSR-JYRWABTFSA-N. The full InChI is InChI=1S/C21H34N4O2.2ClH/c1-17-3-4-20(23-13-17)21(5-7-22-8-6-21)16-24-9-2-10-25(12-11-24)18-14-27-15-19(18)26;;/h3-4,13,18-19,22,26H,2,5-12,14-16H2,1H3;2*1H/t18-,19-;;/m0../s1.
What are the key properties of (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride?
(3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride has a molecular weight of 447.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol;dihydrochloride is sourced from PubChem (CID 154890188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).