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

C25H33N7O4 — CID 142483880

IUPACN-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)N2CCCC2)C3)n1)N(N)C(C)CO
InChIInChI=1S/C25H33N7O4/c1-16(15-33)32(27)23(26)20-6-5-7-22(28-20)29-24(34)19-12-18-14-31(25(35)30-9-3-4-10-30)11-8-17(18)13-21(19)36-2/h5-7,12-13,16,26,33H,3-4,8-11,14-15,27H2,1-2H3,(H,28,29,34)/b26-23-
InChIKeyRZAHUKZYMYIVLA-RWEWTDSWSA-N
MW495.58 g/mol
LogP1.80
Rot. Bonds6

About 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

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 (PubChem CID 142483880) has the molecular formula C25H33N7O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID142483880
Molecular FormulaC25H33N7O4
Molecular Weight495.58 g/mol
Exact Mass495.26
IUPAC NameN-[6-[N-amino-N-(1-hydroxypropan-2-yl)carbamimidoyl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILES[H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)N2CCCC2)C3)n1)N(N)C(C)CO
InChIInChI=1S/C25H33N7O4/c1-16(15-33)32(27)23(26)20-6-5-7-22(28-20)29-24(34)19-12-18-14-31(25(35)30-9-3-4-10-30)11-8-17(18)13-21(19)36-2/h5-7,12-13,16,26,33H,3-4,8-11,14-15,27H2,1-2H3,(H,28,29,34)/b26-23-
InChIKeyRZAHUKZYMYIVLA-RWEWTDSWSA-N
XLogP1.80
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 51.80
H-Bond Donors ≤ 54
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-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
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
6-methoxy-N-[6-(2-methylbutanimidoyl)-2-pyridinyl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155700441
N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-2-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483614
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
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]-2-ethyl-6-methoxy-1,3-dihydroisoindole-5-carboxamide;formamide
CID 142483883
N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-6-methoxy-2-(morpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 146604709
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
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
7-[[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146564787

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/c1cccc(NC(=O)c2cc3c(cc2OC)CCN(C(=O)N2CCCC2)C3)n1)N(N)C(C)CO.
What is the InChIKey of 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?
The InChIKey is RZAHUKZYMYIVLA-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H33N7O4/c1-16(15-33)32(27)23(26)20-6-5-7-22(28-20)29-24(34)19-12-18-14-31(25(35)30-9-3-4-10-30)11-8-17(18)13-21(19)36-2/h5-7,12-13,16,26,33H,3-4,8-11,14-15,27H2,1-2H3,(H,28,29,34)/b26-23-.
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142483880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).