7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C23H29N5O3 — CID 18536457

IUPAC7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc2C1
InChIInChI=1S/C23H29N5O3/c24-23(25)27-12-9-18-5-6-21(13-20(18)15-27)31-16-17-7-10-26(11-8-17)14-19-3-1-2-4-22(19)28(29)30/h1-6,13,17H,7-12,14-16H2,(H3,24,25)
InChIKeyOMWQDIROFINPKZ-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.14
Rot. Bonds6

About 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 18536457) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID18536457
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES[H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc2C1
InChIInChI=1S/C23H29N5O3/c24-23(25)27-12-9-18-5-6-21(13-20(18)15-27)31-16-17-7-10-26(11-8-17)14-19-3-1-2-4-22(19)28(29)30/h1-6,13,17H,7-12,14-16H2,(H3,24,25)
InChIKeyOMWQDIROFINPKZ-UHFFFAOYSA-N
XLogP3.14
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 18536457) is 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is [H]/N=C(\N)N1CCc2ccc(OCC3CCN(Cc4ccccc4[N+](=O)[O-])CC3)cc2C1.
What is the InChIKey of 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is OMWQDIROFINPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c24-23(25)27-12-9-18-5-6-21(13-20(18)15-27)31-16-17-7-10-26(11-8-17)14-19-3-1-2-4-22(19)28(29)30/h1-6,13,17H,7-12,14-16H2,(H3,24,25).
What are the key properties of 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 423.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 18536457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).