methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate

C19H21N3O4 — CID 170494649

IUPACmethyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21N3O4/c1-25-18(23)16-11-15(17(20)22-12-16)9-5-6-10-21-19(24)26-13-14-7-3-2-4-8-14/h2-5,7-9,11-12H,6,10,13H2,1H3,(H2,20,22)(H,21,24)
InChIKeyATELDUCHJZXRIP-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.78
Rot. Bonds7

About methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate

methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate (PubChem CID 170494649) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate
PubChem CID170494649
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21N3O4/c1-25-18(23)16-11-15(17(20)22-12-16)9-5-6-10-21-19(24)26-13-14-7-3-2-4-8-14/h2-5,7-9,11-12H,6,10,13H2,1H3,(H2,20,22)(H,21,24)
InChIKeyATELDUCHJZXRIP-UHFFFAOYSA-N
XLogP2.78
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[3-(2-amino-5-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169471246
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493458
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170493753
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
methyl 6-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-2-carboxylate
CID 170494480
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(5-amino-2-chlorophenyl)but-3-enyl]carbamate
CID 170493708
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate (CID 170494649) is methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(C=CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate?
The InChIKey is ATELDUCHJZXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-18(23)16-11-15(17(20)22-12-16)9-5-6-10-21-19(24)26-13-14-7-3-2-4-8-14/h2-5,7-9,11-12H,6,10,13H2,1H3,(H2,20,22)(H,21,24).
What are the key properties of methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate?
methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 170494649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).