N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C24H32N6O4 — CID 142483769

IUPACN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)CCOC)C3)n1)N(N)C(C)C
InChIInChI=1S/C24H32N6O4/c1-15(2)30(26)23(25)19-6-5-7-21(27-19)28-24(32)18-12-17-14-29(22(31)9-11-33-3)10-8-16(17)13-20(18)34-4/h5-7,12-13,15,25H,8-11,14,26H2,1-4H3,(H,27,28,32)/b25-23-
InChIKeyQMYAZHHIPCFQPH-BZZOAKBMSA-N
MW468.56 g/mol
LogP2.17
Rot. Bonds8

About N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 142483769) has the molecular formula C24H32N6O4 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID142483769
Molecular FormulaC24H32N6O4
Molecular Weight468.56 g/mol
Exact Mass468.25
IUPAC NameN-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)CCOC)C3)n1)N(N)C(C)C
InChIInChI=1S/C24H32N6O4/c1-15(2)30(26)23(25)19-6-5-7-21(27-19)28-24(32)18-12-17-14-29(22(31)9-11-33-3)10-8-16(17)13-20(18)34-4/h5-7,12-13,15,25H,8-11,14,26H2,1-4H3,(H,27,28,32)/b25-23-
InChIKeyQMYAZHHIPCFQPH-BZZOAKBMSA-N
XLogP2.17
TPSA133.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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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
6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700441
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
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-(N-hydrazinyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-pyrrolidin-1-ylsulfanyl-1,3-dihydroisoindole-5-carboxamide
CID 142483732
N-[6-[(Z)-N-amino-N-(1-hydroxypropan-2-yl)carbamohydrazonoyl]-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxamide
CID 142483574
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-fluoro-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 142483785
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-[(3S)-3-hydroxybutanoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157464
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-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157867
7-N-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-2-N-cyclopentyl-2-N-methyl-3,4-dihydro-1H-2,6-naphthyridine-2,7-dicarboxamide
CID 142483705
7-[[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564836

Frequently Asked Questions

What is the IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 142483769) is N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is [H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)CCOC)C3)n1)N(N)C(C)C.
What is the InChIKey of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is QMYAZHHIPCFQPH-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H32N6O4/c1-15(2)30(26)23(25)19-6-5-7-21(27-19)28-24(32)18-12-17-14-29(22(31)9-11-33-3)10-8-16(17)13-20(18)34-4/h5-7,12-13,15,25H,8-11,14,26H2,1-4H3,(H,27,28,32)/b25-23-.
What are the key properties of N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(N-amino-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]-6-methoxy-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 142483769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).