[7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid

C26H31N5O3 — CID 139830986

IUPAC[7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4cc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C26H31N5O3/c27-25(30-26(32)33)24-22-14-21(6-5-18(22)7-10-28-24)34-16-17-8-11-31(12-9-17)15-20-13-19-3-1-2-4-23(19)29-20/h1-6,13-14,17,24,28-29H,7-12,15-16H2,(H2,27,30)(H,32,33)
InChIKeyLZIGIRJHAQNUOP-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.89
Rot. Bonds6

About [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid

[7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid (PubChem CID 139830986) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid.

Molecular Properties

Compound Name[7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid
PubChem CID139830986
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name[7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4cc5ccccc5[nH]4)CC3)cc21
InChIInChI=1S/C26H31N5O3/c27-25(30-26(32)33)24-22-14-21(6-5-18(22)7-10-28-24)34-16-17-8-11-31(12-9-17)15-20-13-19-3-1-2-4-23(19)29-20/h1-6,13-14,17,24,28-29H,7-12,15-16H2,(H2,27,30)(H,32,33)
InChIKeyLZIGIRJHAQNUOP-UHFFFAOYSA-N
XLogP3.89
TPSA113.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.89
H-Bond Donors ≤ 55
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 [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
The IUPAC name of [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid (CID 139830986) is [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid.
What is the SMILES notation for [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
The canonical SMILES for [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4cc5ccccc5[nH]4)CC3)cc21.
What is the InChIKey of [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
The InChIKey is LZIGIRJHAQNUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c27-25(30-26(32)33)24-22-14-21(6-5-18(22)7-10-28-24)34-16-17-8-11-31(12-9-17)15-20-13-19-3-1-2-4-23(19)29-20/h1-6,13-14,17,24,28-29H,7-12,15-16H2,(H2,27,30)(H,32,33).
What are the key properties of [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid?
[7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid has a molecular weight of 461.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid is sourced from PubChem (CID 139830986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).