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

C24H31N5O3 — CID 139830958

IUPAC[amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc21
InChIInChI=1S/C24H31N5O3/c25-21-4-2-1-3-18(21)14-29-11-8-16(9-12-29)15-32-19-6-5-17-7-10-27-22(20(17)13-19)23(26)28-24(30)31/h1-6,13,16,22,27H,7-12,14-15,25H2,(H2,26,28)(H,30,31)
InChIKeyNMNVOWLNCUXLFA-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.78
Rot. Bonds6

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

[amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (PubChem CID 139830958) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
PubChem CID139830958
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name[amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid
SMILESNC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc21
InChIInChI=1S/C24H31N5O3/c25-21-4-2-1-3-18(21)14-29-11-8-16(9-12-29)15-32-19-6-5-17-7-10-27-22(20(17)13-19)23(26)28-24(30)31/h1-6,13,16,22,27H,7-12,14-15,25H2,(H2,26,28)(H,30,31)
InChIKeyNMNVOWLNCUXLFA-UHFFFAOYSA-N
XLogP2.78
TPSA126.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid (CID 139830958) is [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is NC(=NC(=O)O)C1NCCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc21.
What is the InChIKey of [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
The InChIKey is NMNVOWLNCUXLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c25-21-4-2-1-3-18(21)14-29-11-8-16(9-12-29)15-32-19-6-5-17-7-10-27-22(20(17)13-19)23(26)28-24(30)31/h1-6,13,16,22,27H,7-12,14-15,25H2,(H2,26,28)(H,30,31).
What are the key properties of [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid?
[amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid has a molecular weight of 437.54 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[7-[[1-[(2-aminophenyl)methyl]piperidin-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylidene]carbamic acid is sourced from PubChem (CID 139830958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).