N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid

C22H30N6O5 — CID 142483835

IUPACN-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid
SMILESO=CO.[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CN(CC)C3)n1)N(N)C(C)CO
InChIInChI=1S/C21H28N6O3.CH2O2/c1-4-26-10-14-8-16(18(30-3)9-15(14)11-26)21(29)25-19-7-5-6-17(24-19)20(22)27(23)13(2)12-28;2-1-3/h5-9,13,22,28H,4,10-12,23H2,1-3H3,(H,24,25,29);1H,(H,2,3)/b22-20-;
InChIKeyWSHBSBKDHFXINA-KGYDJYTLSA-N
MW458.52 g/mol
LogP1.26
Rot. Bonds7

About N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid

N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid (PubChem CID 142483835) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid.

Molecular Properties

Compound NameN-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid
PubChem CID142483835
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC NameN-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid
SMILESO=CO.[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CN(CC)C3)n1)N(N)C(C)CO
InChIInChI=1S/C21H28N6O3.CH2O2/c1-4-26-10-14-8-16(18(30-3)9-15(14)11-26)21(29)25-19-7-5-6-17(24-19)20(22)27(23)13(2)12-28;2-1-3/h5-9,13,22,28H,4,10-12,23H2,1-3H3,(H,24,25,29);1H,(H,2,3)/b22-20-;
InChIKeyWSHBSBKDHFXINA-KGYDJYTLSA-N
XLogP1.26
TPSA165.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid?
The IUPAC name of N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid (CID 142483835) is N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid.
What is the SMILES notation for N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid?
The canonical SMILES for N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid is O=CO.[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CN(CC)C3)n1)N(N)C(C)CO.
What is the InChIKey of N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid?
The InChIKey is WSHBSBKDHFXINA-KGYDJYTLSA-N. The full InChI is InChI=1S/C21H28N6O3.CH2O2/c1-4-26-10-14-8-16(18(30-3)9-15(14)11-26)21(29)25-19-7-5-6-17(24-19)20(22)27(23)13(2)12-28;2-1-3/h5-9,13,22,28H,4,10-12,23H2,1-3H3,(H,24,25,29);1H,(H,2,3)/b22-20-;.
What are the key properties of N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid?
N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid has a molecular weight of 458.52 g/mol, XLogP of 1.26, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formic acid is sourced from PubChem (CID 142483835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).