N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C21H32N4O — CID 111545607

IUPACN'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCC1(N2CCCC2)CCOCC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O/c1-22-20(24-13-8-18-6-2-3-7-19(18)16-24)23-17-21(9-14-26-15-10-21)25-11-4-5-12-25/h2-3,6-7H,4-5,8-17H2,1H3,(H,22,23)
InChIKeySFQIJQSURDOPMB-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.27
Rot. Bonds3

About N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111545607) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111545607
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC NameN'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCC1(N2CCCC2)CCOCC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H32N4O/c1-22-20(24-13-8-18-6-2-3-7-19(18)16-24)23-17-21(9-14-26-15-10-21)25-11-4-5-12-25/h2-3,6-7H,4-5,8-17H2,1H3,(H,22,23)
InChIKeySFQIJQSURDOPMB-UHFFFAOYSA-N
XLogP2.27
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111545607) is N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCC1(N2CCCC2)CCOCC1)N1CCc2ccccc2C1.
What is the InChIKey of N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is SFQIJQSURDOPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-22-20(24-13-8-18-6-2-3-7-19(18)16-24)23-17-21(9-14-26-15-10-21)25-11-4-5-12-25/h2-3,6-7H,4-5,8-17H2,1H3,(H,22,23).
What are the key properties of N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 356.51 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111545607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).