tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane

C29H42Cl2N8O2 — CID 159441699

IUPACtert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
SMILESCC(C)(C)OC(=O)N1CC2(CCN(Cc3cnc(Cl)nc3)CC2)C1.Clc1ncc(CN2CCC3(CC2)CNC3)cn1
InChIInChI=1S/C17H25ClN4O2.C12H17ClN4/c1-16(2,3)24-15(23)22-11-17(12-22)4-6-21(7-5-17)10-13-8-19-14(18)20-9-13;13-11-15-5-10(6-16-11)7-17-3-1-12(2-4-17)8-14-9-12/h8-9H,4-7,10-12H2,1-3H3;5-6,14H,1-4,7-9H2
InChIKeyLSGGHOLTSDNTFT-UHFFFAOYSA-N
MW605.62 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane

tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane (PubChem CID 159441699) has the molecular formula C29H42Cl2N8O2 and a molecular weight of 605.62 g/mol. Its IUPAC name is tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Nametert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
PubChem CID159441699
Molecular FormulaC29H42Cl2N8O2
Molecular Weight605.62 g/mol
Exact Mass604.28
IUPAC Nametert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
SMILESCC(C)(C)OC(=O)N1CC2(CCN(Cc3cnc(Cl)nc3)CC2)C1.Clc1ncc(CN2CCC3(CC2)CNC3)cn1
InChIInChI=1S/C17H25ClN4O2.C12H17ClN4/c1-16(2,3)24-15(23)22-11-17(12-22)4-6-21(7-5-17)10-13-8-19-14(18)20-9-13;13-11-15-5-10(6-16-11)7-17-3-1-12(2-4-17)8-14-9-12/h8-9H,4-7,10-12H2,1-3H3;5-6,14H,1-4,7-9H2
InChIKeyLSGGHOLTSDNTFT-UHFFFAOYSA-N
XLogP4.28
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-[[4-(hydroxymethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162353689
tert-butyl 7-[(4-methylsulfonylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745913
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
7-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 118221031
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 9-benzyl-2,9-diazaspiro[4.6]undecane-2-carboxylate
CID 59818863
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
CID 53484576
bis(tert-butyl 2,6-diazaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 50902214
tert-butyl (1S,5R)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118220628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane?
The IUPAC name of tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane (CID 159441699) is tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane is CC(C)(C)OC(=O)N1CC2(CCN(Cc3cnc(Cl)nc3)CC2)C1.Clc1ncc(CN2CCC3(CC2)CNC3)cn1.
What is the InChIKey of tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane?
The InChIKey is LSGGHOLTSDNTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2.C12H17ClN4/c1-16(2,3)24-15(23)22-11-17(12-22)4-6-21(7-5-17)10-13-8-19-14(18)20-9-13;13-11-15-5-10(6-16-11)7-17-3-1-12(2-4-17)8-14-9-12/h8-9H,4-7,10-12H2,1-3H3;5-6,14H,1-4,7-9H2.
What are the key properties of tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane?
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 605.62 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 159441699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).