tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde

C78H105ClN12O14 — CID 157125251

IUPACtert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CCC=C(c2ccc([N+](=O)[O-])c(N)n2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(-c4ccc(COc5ccccc5)cc4)nc3n2)C1.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3.C15H20N4O4.C14H12O2.C10H17NO3.C5H4ClN3O2.5CH4/c1-29(2,3)36-28(34)33-17-7-8-22(18-33)24-15-16-25-27(30-24)32-26(31-25)21-13-11-20(12-14-21)19-35-23-9-5-4-6-10-23;1-15(2,3)23-14(20)18-8-4-5-10(9-18)11-6-7-12(19(21)22)13(16)17-11;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-4-2-1-3(9(10)11)5(7)8-4;;;;;/h4-6,9-16,22H,7-8,17-19H2,1-3H3,(H,30,31,32);5-7H,4,8-9H2,1-3H3,(H2,16,17);1-10H,11H2;4-7H2,1-3H3;1-2H,(H2,7,8);5*1H4
InChIKeyAIKXBVBOTOUOOT-UHFFFAOYSA-N
MW1470.22 g/mol
LogP17.99
Rot. Bonds12

About tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde

tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde (PubChem CID 157125251) has the molecular formula C78H105ClN12O14 and a molecular weight of 1470.22 g/mol. Its IUPAC name is tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde.

Molecular Properties

Compound Nametert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde
PubChem CID157125251
Molecular FormulaC78H105ClN12O14
Molecular Weight1470.22 g/mol
Exact Mass1468.76
IUPAC Nametert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CCC=C(c2ccc([N+](=O)[O-])c(N)n2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(-c4ccc(COc5ccccc5)cc4)nc3n2)C1.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3.C15H20N4O4.C14H12O2.C10H17NO3.C5H4ClN3O2.5CH4/c1-29(2,3)36-28(34)33-17-7-8-22(18-33)24-15-16-25-27(30-24)32-26(31-25)21-13-11-20(12-14-21)19-35-23-9-5-4-6-10-23;1-15(2,3)23-14(20)18-8-4-5-10(9-18)11-6-7-12(19(21)22)13(16)17-11;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-4-2-1-3(9(10)11)5(7)8-4;;;;;/h4-6,9-16,22H,7-8,17-19H2,1-3H3,(H,30,31,32);5-7H,4,8-9H2,1-3H3,(H2,16,17);1-10H,11H2;4-7H2,1-3H3;1-2H,(H2,7,8);5*1H4
InChIKeyAIKXBVBOTOUOOT-UHFFFAOYSA-N
XLogP17.99
TPSA346.89 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.22
LogP ≤ 517.99
H-Bond Donors ≤ 53
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': '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 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde?
The IUPAC name of tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde (CID 157125251) is tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde.
What is the SMILES notation for tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde?
The canonical SMILES for tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde is C.C.C.C.C.CC(C)(C)OC(=O)N1CCC=C(c2ccc([N+](=O)[O-])c(N)n2)C1.CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(c2ccc3[nH]c(-c4ccc(COc5ccccc5)cc4)nc3n2)C1.Nc1nc(Cl)ccc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1.
What is the InChIKey of tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde?
The InChIKey is AIKXBVBOTOUOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C15H20N4O4.C14H12O2.C10H17NO3.C5H4ClN3O2.5CH4/c1-29(2,3)36-28(34)33-17-7-8-22(18-33)24-15-16-25-27(30-24)32-26(31-25)21-13-11-20(12-14-21)19-35-23-9-5-4-6-10-23;1-15(2,3)23-14(20)18-8-4-5-10(9-18)11-6-7-12(19(21)22)13(16)17-11;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;6-4-2-1-3(9(10)11)5(7)8-4;;;;;/h4-6,9-16,22H,7-8,17-19H2,1-3H3,(H,30,31,32);5-7H,4,8-9H2,1-3H3,(H2,16,17);1-10H,11H2;4-7H2,1-3H3;1-2H,(H2,7,8);5*1H4.
What are the key properties of tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde?
tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde has a molecular weight of 1470.22 g/mol, XLogP of 17.99, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(6-amino-5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 3-[2-[4-(phenoxymethyl)phenyl]-1H-imidazo[4,5-b]pyridin-5-yl]piperidine-1-carboxylate;6-chloro-3-nitropyridin-2-amine;methane;4-(phenoxymethyl)benzaldehyde is sourced from PubChem (CID 157125251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).