[amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid

C23H29N5O3 — CID 139830960

IUPAC[amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc21
InChIInChI=1S/C23H29N5O3/c24-22(27-23(29)30)21-20-13-19(5-4-17(20)6-10-26-21)31-15-16-7-11-28(12-8-16)14-18-3-1-2-9-25-18/h1-5,9,13,16,21,26H,6-8,10-12,14-15H2,(H2,24,27)(H,29,30)
InChIKeyDYSUWVOMTLGGHT-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.59
Rot. Bonds6

About [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid

[amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (PubChem CID 139830960) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
PubChem CID139830960
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name[amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc21
InChIInChI=1S/C23H29N5O3/c24-22(27-23(29)30)21-20-13-19(5-4-17(20)6-10-26-21)31-15-16-7-11-28(12-8-16)14-18-3-1-2-9-25-18/h1-5,9,13,16,21,26H,6-8,10-12,14-15H2,(H2,24,27)(H,29,30)
InChIKeyDYSUWVOMTLGGHT-UHFFFAOYSA-N
XLogP2.59
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.59
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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Related Compounds

[amino-[7-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
CID 139830945
[7-[[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboximidoyl]carbamic acid
CID 139830986
2-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]pyridine;oxalic acid
CID 71784909
N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896080
2-[2-[4-(phenoxymethyl)piperidin-1-yl]ethyl]pyridine
CID 146123829
4-methyl-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1H-indazole
CID 145274740
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
N'-(4-acetamidophenyl)-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887250
4-methoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895998
2-[(4-bromopiperidin-1-yl)methyl]pyridine
CID 80680400
4-cyano-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896060
N-[3-(4-chlorophenyl)-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 91486842

Frequently Asked Questions

What is the IUPAC name of [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (CID 139830960) is [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is NC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccn4)CC3)cc21.
What is the InChIKey of [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The InChIKey is DYSUWVOMTLGGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c24-22(27-23(29)30)21-20-13-19(5-4-17(20)6-10-26-21)31-15-16-7-11-28(12-8-16)14-18-3-1-2-9-25-18/h1-5,9,13,16,21,26H,6-8,10-12,14-15H2,(H2,24,27)(H,29,30).
What are the key properties of [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
[amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid has a molecular weight of 423.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[7-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is sourced from PubChem (CID 139830960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).