tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate

C40H54Cl2N8O9 — CID 145402901

IUPACtert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate
SMILESCCN1CCC2(CCN(c3ccc(N(C(=O)OC(C)(C)C)c4cc(N(C)C)ncn4)c([N+](=O)[O-])c3)C2)C1.COc1cc(OC)c(Cl)c(N(C=O)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C26H37N7O4.C14H17Cl2NO5/c1-7-30-12-10-26(16-30)11-13-31(17-26)19-8-9-20(21(14-19)33(35)36)32(24(34)37-25(2,3)4)23-15-22(29(5)6)27-18-28-23;1-14(2,3)22-13(19)17(7-18)12-10(15)8(20-4)6-9(21-5)11(12)16/h8-9,14-15,18H,7,10-13,16-17H2,1-6H3;6-7H,1-5H3
InChIKeyLADAJTMREKICDT-UHFFFAOYSA-N
MW861.82 g/mol
LogP8.35
Rot. Bonds10

About tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate

tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate (PubChem CID 145402901) has the molecular formula C40H54Cl2N8O9 and a molecular weight of 861.82 g/mol. Its IUPAC name is tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate
PubChem CID145402901
Molecular FormulaC40H54Cl2N8O9
Molecular Weight861.82 g/mol
Exact Mass860.34
IUPAC Nametert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate
SMILESCCN1CCC2(CCN(c3ccc(N(C(=O)OC(C)(C)C)c4cc(N(C)C)ncn4)c([N+](=O)[O-])c3)C2)C1.COc1cc(OC)c(Cl)c(N(C=O)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C26H37N7O4.C14H17Cl2NO5/c1-7-30-12-10-26(16-30)11-13-31(17-26)19-8-9-20(21(14-19)33(35)36)32(24(34)37-25(2,3)4)23-15-22(29(5)6)27-18-28-23;1-14(2,3)22-13(19)17(7-18)12-10(15)8(20-4)6-9(21-5)11(12)16/h8-9,14-15,18H,7,10-13,16-17H2,1-6H3;6-7H,1-5H3
InChIKeyLADAJTMREKICDT-UHFFFAOYSA-N
XLogP8.35
TPSA173.25 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.82
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate (CID 145402901) is tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate is CCN1CCC2(CCN(c3ccc(N(C(=O)OC(C)(C)C)c4cc(N(C)C)ncn4)c([N+](=O)[O-])c3)C2)C1.COc1cc(OC)c(Cl)c(N(C=O)C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate?
The InChIKey is LADAJTMREKICDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O4.C14H17Cl2NO5/c1-7-30-12-10-26(16-30)11-13-31(17-26)19-8-9-20(21(14-19)33(35)36)32(24(34)37-25(2,3)4)23-15-22(29(5)6)27-18-28-23;1-14(2,3)22-13(19)17(7-18)12-10(15)8(20-4)6-9(21-5)11(12)16/h8-9,14-15,18H,7,10-13,16-17H2,1-6H3;6-7H,1-5H3.
What are the key properties of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate?
tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate has a molecular weight of 861.82 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-formylcarbamate;tert-butyl N-[6-(dimethylamino)pyrimidin-4-yl]-N-[4-(7-ethyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 145402901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).