N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide

C23H32N8O2S — CID 142483732

IUPACN-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CN(SN2CCCC2)C3)n1)N(NN)C(C)C
InChIInChI=1S/C23H32N8O2S/c1-15(2)31(28-25)22(24)19-7-6-8-21(26-19)27-23(32)18-11-16-13-30(34-29-9-4-5-10-29)14-17(16)12-20(18)33-3/h6-8,11-12,15,24,28H,4-5,9-10,13-14,25H2,1-3H3,(H,26,27,32)/b24-22-
InChIKeySLNJWYCYTDIOGI-GYHWCHFESA-N
MW484.63 g/mol
LogP2.73
Rot. Bonds8

About N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide

N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 142483732) has the molecular formula C23H32N8O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide
PubChem CID142483732
Molecular FormulaC23H32N8O2S
Molecular Weight484.63 g/mol
Exact Mass484.24
IUPAC NameN-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CN(SN2CCCC2)C3)n1)N(NN)C(C)C
InChIInChI=1S/C23H32N8O2S/c1-15(2)31(28-25)22(24)19-7-6-8-21(26-19)27-23(32)18-11-16-13-30(34-29-9-4-5-10-29)14-17(16)12-20(18)33-3/h6-8,11-12,15,24,28H,4-5,9-10,13-14,25H2,1-3H3,(H,26,27,32)/b24-22-
InChIKeySLNJWYCYTDIOGI-GYHWCHFESA-N
XLogP2.73
TPSA122.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483880
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483769
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
6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700441
N-[6-[(Z)-N-amino-N-propan-2-ylcarbamohydrazonoyl]-2-pyridinyl]-2-pyrrolidin-1-ylsulfanyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 142483588
7-N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 142483794
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formamide
CID 142483883
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-2-pyrrolidin-1-ylsulfanyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide;methanol
CID 142483654
N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-2-(pyrrolidine-1-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 142483703
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 142483785
(2-hydroxy-2-methylpropyl) 7-[[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157823
N-[6-[(Z)-N-amino-N-propan-2-ylcarbamohydrazonoyl]-2-pyridinyl]-2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzamide
CID 153359437

Frequently Asked Questions

What is the IUPAC name of N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide (CID 142483732) is N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CN(SN2CCCC2)C3)n1)N(NN)C(C)C.
What is the InChIKey of N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is SLNJWYCYTDIOGI-GYHWCHFESA-N. The full InChI is InChI=1S/C23H32N8O2S/c1-15(2)31(28-25)22(24)19-7-6-8-21(26-19)27-23(32)18-11-16-13-30(34-29-9-4-5-10-29)14-17(16)12-20(18)33-3/h6-8,11-12,15,24,28H,4-5,9-10,13-14,25H2,1-3H3,(H,26,27,32)/b24-22-.
What are the key properties of N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide?
N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 142483732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).