tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine

C36H46Cl2N8O2 — CID 157457132

IUPACtert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2cccnc2)CC1.ClCCl.c1cncc(C(c2cccnc2)N2CCNCC2)c1
InChIInChI=1S/C20H26N4O2.C15H18N4.CH2Cl2/c1-20(2,3)26-19(25)24-12-10-23(11-13-24)18(16-6-4-8-21-14-16)17-7-5-9-22-15-17;1-3-13(11-17-5-1)15(14-4-2-6-18-12-14)19-9-7-16-8-10-19;2-1-3/h4-9,14-15,18H,10-13H2,1-3H3;1-6,11-12,15-16H,7-10H2;1H2
InChIKeyBTMLVDYJYTUNCT-UHFFFAOYSA-N
MW693.72 g/mol
LogP6.01
Rot. Bonds6

About tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine

tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine (PubChem CID 157457132) has the molecular formula C36H46Cl2N8O2 and a molecular weight of 693.72 g/mol. Its IUPAC name is tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine.

Molecular Properties

Compound Nametert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
PubChem CID157457132
Molecular FormulaC36H46Cl2N8O2
Molecular Weight693.72 g/mol
Exact Mass692.31
IUPAC Nametert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
SMILESCC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2cccnc2)CC1.ClCCl.c1cncc(C(c2cccnc2)N2CCNCC2)c1
InChIInChI=1S/C20H26N4O2.C15H18N4.CH2Cl2/c1-20(2,3)26-19(25)24-12-10-23(11-13-24)18(16-6-4-8-21-14-16)17-7-5-9-22-15-17;1-3-13(11-17-5-1)15(14-4-2-6-18-12-14)19-9-7-16-8-10-19;2-1-3/h4-9,14-15,18H,10-13H2,1-3H3;1-6,11-12,15-16H,7-10H2;1H2
InChIKeyBTMLVDYJYTUNCT-UHFFFAOYSA-N
XLogP6.01
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.72
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(dipyridin-3-ylmethyl)piperazine;1,1,1,3,3,3-hexafluoropropan-2-yl carbonochloridate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;methane
CID 160863672
tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
CID 167645921
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
1-[(3-ethoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4320420
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
1-[(3-chlorophenyl)-pyridin-3-ylmethyl]piperazine
CID 3810529
tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
CID 126455554
tert-butyl 4-[[(1S)-1-pyridin-3-ylethyl]amino]azepane-1-carboxylate
CID 103982627
(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
CID 93409129
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
1-[(R)-pyridin-3-yl-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171287676
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine?
The IUPAC name of tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine (CID 157457132) is tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine.
What is the SMILES notation for tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine?
The canonical SMILES for tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine is CC(C)(C)OC(=O)N1CCN(C(c2cccnc2)c2cccnc2)CC1.ClCCl.c1cncc(C(c2cccnc2)N2CCNCC2)c1.
What is the InChIKey of tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine?
The InChIKey is BTMLVDYJYTUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C15H18N4.CH2Cl2/c1-20(2,3)26-19(25)24-12-10-23(11-13-24)18(16-6-4-8-21-14-16)17-7-5-9-22-15-17;1-3-13(11-17-5-1)15(14-4-2-6-18-12-14)19-9-7-16-8-10-19;2-1-3/h4-9,14-15,18H,10-13H2,1-3H3;1-6,11-12,15-16H,7-10H2;1H2.
What are the key properties of tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine?
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine has a molecular weight of 693.72 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine is sourced from PubChem (CID 157457132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).