ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate

C17H19N5O5 — CID 10475160

IUPACethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N[C@@H](C)C(=O)[14c]2[14cH][14cH][14cH][14cH][14cH]2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C17H19N5O5/c1-3-27-17(24)21-13-9-12(14(22(25)26)16(18)20-13)19-10(2)15(23)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H4,18,19,20,21,24)/t10-/m0/s1/i4+2,5+2,6+2,7+2,8+2,11+2
InChIKeyWUHXXPSMCNXRMM-IPHGVFHVSA-N
MW385.32 g/mol
LogP2.82
Rot. Bonds7

About ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate

ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate (PubChem CID 10475160) has the molecular formula C17H19N5O5 and a molecular weight of 385.32 g/mol. Its IUPAC name is ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
PubChem CID10475160
Molecular FormulaC17H19N5O5
Molecular Weight385.32 g/mol
Exact Mass385.16
IUPAC Nameethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
SMILESCCOC(=O)Nc1cc(N[C@@H](C)C(=O)[14c]2[14cH][14cH][14cH][14cH][14cH]2)c([N+](=O)[O-])c(N)n1
InChIInChI=1S/C17H19N5O5/c1-3-27-17(24)21-13-9-12(14(22(25)26)16(18)20-13)19-10(2)15(23)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H4,18,19,20,21,24)/t10-/m0/s1/i4+2,5+2,6+2,7+2,8+2,11+2
InChIKeyWUHXXPSMCNXRMM-IPHGVFHVSA-N
XLogP2.82
TPSA149.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate with MolForge

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Related Compounds

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ethyl N-[6-amino-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate
CID 5270473
ethyl N-[6-amino-4-[amino(methyl)amino]-5-nitro-2-pyridinyl]carbamate
CID 14530471
ethyl N-[6-amino-4-[[(2E)-2-(carbamoylhydrazinylidene)propyl]amino]-5-nitro-2-pyridinyl]carbamate
CID 59302656
ethyl N-[6-amino-4-[amino(benzhydryl)amino]-5-nitro-2-pyridinyl]carbamate
CID 59312488
ethyl N-[4-amino-5-nitro-6-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl]carbamate
CID 58732603
ethyl N-[6-amino-4-[[(E)-benzylideneamino]-methylamino]-5-nitro-2-pyridinyl]carbamate
CID 14530472
ethyl N-[6-methyl-5-nitro-4-(4-phenylbutylamino)-2-pyridinyl]carbamate
CID 5277394
ethyl N-[6-amino-4-[2-[3-(4-methylanilino)-2-oxopropyl]pyrrol-2-yl]-5-nitro-2-pyridinyl]carbamate
CID 57235452
ethyl N-[2-amino-6-[1-(2,4-dimethylphenyl)ethylamino]-3-pyridinyl]carbamate
CID 110179360
[6-amino-5-nitro-4-[(1-oxo-1-phenylpropan-2-yl)amino]-2-pyridinyl] carbamate
CID 67834527
[6-amino-5-nitro-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]-2-pyridinyl] carbamate
CID 67834606

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
The IUPAC name of ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate (CID 10475160) is ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate is CCOC(=O)Nc1cc(N[C@@H](C)C(=O)[14c]2[14cH][14cH][14cH][14cH][14cH]2)c([N+](=O)[O-])c(N)n1.
What is the InChIKey of ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
The InChIKey is WUHXXPSMCNXRMM-IPHGVFHVSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-3-27-17(24)21-13-9-12(14(22(25)26)16(18)20-13)19-10(2)15(23)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H4,18,19,20,21,24)/t10-/m0/s1/i4+2,5+2,6+2,7+2,8+2,11+2.
What are the key properties of ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate?
ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate has a molecular weight of 385.32 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4-[[(2S)-1-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-1-oxopropan-2-yl]amino]-5-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 10475160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).