[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid

C22H26N6O5 — CID 139830932

IUPAC[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc21
InChIInChI=1S/C22H26N6O5/c23-21(26-22(29)30)20-18-11-17(3-1-15(18)5-8-24-20)33-13-14-6-9-27(10-7-14)19-4-2-16(12-25-19)28(31)32/h1-4,11-12,14,20,24H,5-10,13H2,(H2,23,26)(H,29,30)
InChIKeyUUNNDZJUNNGSED-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.72
Rot. Bonds6

About [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid

[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid (PubChem CID 139830932) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid
PubChem CID139830932
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc21
InChIInChI=1S/C22H26N6O5/c23-21(26-22(29)30)20-18-11-17(3-1-15(18)5-8-24-20)33-13-14-6-9-27(10-7-14)19-4-2-16(12-25-19)28(31)32/h1-4,11-12,14,20,24H,5-10,13H2,(H2,23,26)(H,29,30)
InChIKeyUUNNDZJUNNGSED-UHFFFAOYSA-N
XLogP2.72
TPSA153.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
The IUPAC name of [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid (CID 139830932) is [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid.
What is the SMILES notation for [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
The canonical SMILES for [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)cc21.
What is the InChIKey of [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
The InChIKey is UUNNDZJUNNGSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5/c23-21(26-22(29)30)20-18-11-17(3-1-15(18)5-8-24-20)33-13-14-6-9-27(10-7-14)19-4-2-16(12-25-19)28(31)32/h1-4,11-12,14,20,24H,5-10,13H2,(H2,23,26)(H,29,30).
What are the key properties of [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
[7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid has a molecular weight of 454.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-(5-nitro-2-pyridinyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid is sourced from PubChem (CID 139830932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).