bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane

C34H52Cl2N6O5 — CID 158025291

IUPACbis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCCN(c2ccncc2Cl)CC1.CC(C)(C)OC(=O)N1CCCN(c2ccncc2Cl)CC1
InChIInChI=1S/2C15H22ClN3O2.C4H8O/c2*1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)13-5-6-17-11-12(13)16;1-2-4-5-3-1/h2*5-6,11H,4,7-10H2,1-3H3;1-4H2
InChIKeyFGNNUIQKCQKTSO-UHFFFAOYSA-N
MW695.73 g/mol
LogP7.16
Rot. Bonds2

About bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane

bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane (PubChem CID 158025291) has the molecular formula C34H52Cl2N6O5 and a molecular weight of 695.73 g/mol. Its IUPAC name is bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane.

Molecular Properties

Compound Namebis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane
PubChem CID158025291
Molecular FormulaC34H52Cl2N6O5
Molecular Weight695.73 g/mol
Exact Mass694.34
IUPAC Namebis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCCN(c2ccncc2Cl)CC1.CC(C)(C)OC(=O)N1CCCN(c2ccncc2Cl)CC1
InChIInChI=1S/2C15H22ClN3O2.C4H8O/c2*1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)13-5-6-17-11-12(13)16;1-2-4-5-3-1/h2*5-6,11H,4,7-10H2,1-3H3;1-4H2
InChIKeyFGNNUIQKCQKTSO-UHFFFAOYSA-N
XLogP7.16
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.73
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-methylpropyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447737
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 3-(3-nitro-4-pyridinyl)-1,3-diazinane-1-carboxylate
CID 59332233
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
CID 174177335
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
CID 157274029
CID 157274029
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane?
The IUPAC name of bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane (CID 158025291) is bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane.
What is the SMILES notation for bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane?
The canonical SMILES for bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane is C1CCOC1.CC(C)(C)OC(=O)N1CCCN(c2ccncc2Cl)CC1.CC(C)(C)OC(=O)N1CCCN(c2ccncc2Cl)CC1.
What is the InChIKey of bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane?
The InChIKey is FGNNUIQKCQKTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22ClN3O2.C4H8O/c2*1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)13-5-6-17-11-12(13)16;1-2-4-5-3-1/h2*5-6,11H,4,7-10H2,1-3H3;1-4H2.
What are the key properties of bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane?
bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane has a molecular weight of 695.73 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-(3-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate);oxolane is sourced from PubChem (CID 158025291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).