tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane

C65H98ClN15O11 — CID 159354433

IUPACtert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane
SMILESC.C.C.CC(C)(C)OC(=O)NCC1CCCN(c2ccc([N+](=O)[O-])c(N)n2)C1.CC(C)(C)OC(=O)NCC1CCCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)C1.CC(C)(C)OC(=O)NCC1CCCNC1.Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H35N5O3.C16H25N5O4.C11H22N2O2.C5H4ClN3O2.3CH4/c1-30(2,3)38-29(36)31-18-22-10-7-17-35(19-22)26-16-15-25-28(33-26)34-27(32-25)23-11-13-24(14-12-23)37-20-21-8-5-4-6-9-21;1-16(2,3)25-15(22)18-9-11-5-4-8-20(10-11)13-7-6-12(21(23)24)14(17)19-13;1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9;6-4-2-1-3(9(10)11)5(7)8-4;;;/h4-6,8-9,11-16,22H,7,10,17-20H2,1-3H3,(H,31,36)(H,32,33,34);6-7,11H,4-5,8-10H2,1-3H3,(H2,17,19)(H,18,22);9,12H,4-8H2,1-3H3,(H,13,14);1-2H,(H2,7,8);3*1H4
InChIKeyLHTBFACHIVYGHC-UHFFFAOYSA-N
MW1301.05 g/mol
LogP12.90
Rot. Bonds14

About tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane

tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane (PubChem CID 159354433) has the molecular formula C65H98ClN15O11 and a molecular weight of 1301.05 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane
PubChem CID159354433
Molecular FormulaC65H98ClN15O11
Molecular Weight1301.05 g/mol
Exact Mass1299.73
IUPAC Nametert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane
SMILESC.C.C.CC(C)(C)OC(=O)NCC1CCCN(c2ccc([N+](=O)[O-])c(N)n2)C1.CC(C)(C)OC(=O)NCC1CCCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)C1.CC(C)(C)OC(=O)NCC1CCCNC1.Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C30H35N5O3.C16H25N5O4.C11H22N2O2.C5H4ClN3O2.3CH4/c1-30(2,3)38-29(36)31-18-22-10-7-17-35(19-22)26-16-15-25-28(33-26)34-27(32-25)23-11-13-24(14-12-23)37-20-21-8-5-4-6-9-21;1-16(2,3)25-15(22)18-9-11-5-4-8-20(10-11)13-7-6-12(21(23)24)14(17)19-13;1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9;6-4-2-1-3(9(10)11)5(7)8-4;;;/h4-6,8-9,11-16,22H,7,10,17-20H2,1-3H3,(H,31,36)(H,32,33,34);6-7,11H,4-5,8-10H2,1-3H3,(H2,17,19)(H,18,22);9,12H,4-8H2,1-3H3,(H,13,14);1-2H,(H2,7,8);3*1H4
InChIKeyLHTBFACHIVYGHC-UHFFFAOYSA-N
XLogP12.90
TPSA348.40 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.05
LogP ≤ 512.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane with MolForge

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Related Compounds

tert-butyl 4-(2-(4-(benzyloxy)phenyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidine-1-carboxylate
CID 90357391
tert-butyl 2-[[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 90368132
tert-butyl 4-[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
CID 90368230
tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate
CID 90368141
tert-butyl 4-[[[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 90368180
tert-butyl 3-[methyl-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]amino]piperidine-1-carboxylate
CID 90368205
tert-butyl 4-[[4-[[(6-chloro-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl)amino]methyl]-3,5-difluorophenoxy]methyl]piperidine-1-carboxylate
CID 130391361
(R)-tert-butyl (1-(4-(2-(4-(benzyloxy)phenyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperidin-1-yl)-1-oxopropan-2-yl)carbamate
CID 90368116
tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]methyl]carbamate
CID 90368191
[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methylcarbamic acid
CID 122441849
tert-Butyl 4-(2-(4-(benzyloxy)phenyl)-3H-imidazo[4,5-b]pyridin-5-yl)piperazine-1-carboxylate
CID 122441878
tert-Butyl 4-((2-(4-(benzyloxy)phenyl)-3H-imidazo[4,5-b]pyridin-5-yl)oxy)piperidine-1-carboxylate
CID 122451441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane?
The IUPAC name of tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane (CID 159354433) is tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane.
What is the SMILES notation for tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane?
The canonical SMILES for tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane is C.C.C.CC(C)(C)OC(=O)NCC1CCCN(c2ccc([N+](=O)[O-])c(N)n2)C1.CC(C)(C)OC(=O)NCC1CCCN(c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3n2)C1.CC(C)(C)OC(=O)NCC1CCCNC1.Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane?
The InChIKey is LHTBFACHIVYGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3.C16H25N5O4.C11H22N2O2.C5H4ClN3O2.3CH4/c1-30(2,3)38-29(36)31-18-22-10-7-17-35(19-22)26-16-15-25-28(33-26)34-27(32-25)23-11-13-24(14-12-23)37-20-21-8-5-4-6-9-21;1-16(2,3)25-15(22)18-9-11-5-4-8-20(10-11)13-7-6-12(21(23)24)14(17)19-13;1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9;6-4-2-1-3(9(10)11)5(7)8-4;;;/h4-6,8-9,11-16,22H,7,10,17-20H2,1-3H3,(H,31,36)(H,32,33,34);6-7,11H,4-5,8-10H2,1-3H3,(H2,17,19)(H,18,22);9,12H,4-8H2,1-3H3,(H,13,14);1-2H,(H2,7,8);3*1H4.
What are the key properties of tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane?
tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane has a molecular weight of 1301.05 g/mol, XLogP of 12.90, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-amino-5-nitro-2-pyridinyl)piperidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-5-yl]piperidin-3-yl]methyl]carbamate;tert-butyl N-(piperidin-3-ylmethyl)carbamate;6-chloro-3-nitropyridin-2-amine;methane is sourced from PubChem (CID 159354433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).