N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride

C23H32Cl2N6O2 — CID 18536332

IUPACN-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccc(NC(C)=O)cn4)CC3)cc2C1
InChIInChI=1S/C23H30N6O2.2ClH/c1-16(30)27-20-3-5-22(26-13-20)28-9-6-17(7-10-28)15-31-21-4-2-18-8-11-29(23(24)25)14-19(18)12-21;;/h2-5,12-13,17H,6-11,14-15H2,1H3,(H3,24,25)(H,27,30);2*1H
InChIKeyHIHICZZHQRDROX-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.43
Rot. Bonds5

About N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride

N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride (PubChem CID 18536332) has the molecular formula C23H32Cl2N6O2 and a molecular weight of 495.46 g/mol. Its IUPAC name is N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride
PubChem CID18536332
Molecular FormulaC23H32Cl2N6O2
Molecular Weight495.46 g/mol
Exact Mass494.20
IUPAC NameN-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccc(NC(C)=O)cn4)CC3)cc2C1
InChIInChI=1S/C23H30N6O2.2ClH/c1-16(30)27-20-3-5-22(26-13-20)28-9-6-17(7-10-28)15-31-21-4-2-18-8-11-29(23(24)25)14-19(18)12-21;;/h2-5,12-13,17H,6-11,14-15H2,1H3,(H3,24,25)(H,27,30);2*1H
InChIKeyHIHICZZHQRDROX-UHFFFAOYSA-N
XLogP3.43
TPSA107.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride?
The IUPAC name of N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride (CID 18536332) is N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride.
What is the SMILES notation for N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride?
The canonical SMILES for N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccc(NC(C)=O)cn4)CC3)cc2C1.
What is the InChIKey of N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride?
The InChIKey is HIHICZZHQRDROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.2ClH/c1-16(30)27-20-3-5-22(26-13-20)28-9-6-17(7-10-28)15-31-21-4-2-18-8-11-29(23(24)25)14-19(18)12-21;;/h2-5,12-13,17H,6-11,14-15H2,1H3,(H3,24,25)(H,27,30);2*1H.
What are the key properties of N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride?
N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride has a molecular weight of 495.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]acetamide;dihydrochloride is sourced from PubChem (CID 18536332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).