4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide

C30H27N5O3 — CID 66820910

IUPAC4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C30H27N5O3/c31-28(32)20-5-9-24(10-6-20)37-26-15-23(30(36)35-14-13-19-3-1-2-4-22(19)18-35)16-27(17-26)38-25-11-7-21(8-12-25)29(33)34/h1-12,15-17H,13-14,18H2,(H3,31,32)(H3,33,34)
InChIKeySSLXPYJEUFJLCI-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.04
Rot. Bonds7

About 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide

4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide (PubChem CID 66820910) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
PubChem CID66820910
Molecular FormulaC30H27N5O3
Molecular Weight505.58 g/mol
Exact Mass505.21
IUPAC Name4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C30H27N5O3/c31-28(32)20-5-9-24(10-6-20)37-26-15-23(30(36)35-14-13-19-3-1-2-4-22(19)18-35)16-27(17-26)38-25-11-7-21(8-12-25)29(33)34/h1-12,15-17H,13-14,18H2,(H3,31,32)(H3,33,34)
InChIKeySSLXPYJEUFJLCI-UHFFFAOYSA-N
XLogP5.04
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.04
H-Bond Donors ≤ 54
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

N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 157371535
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
CID 24699878
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinylphenyl)methanone
CID 62249019
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211568
2-[6-[2-(4-carbamimidoylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetic acid
CID 57080699
[4-[(3-benzyl-1,2,4-thiadiazol-5-yl)oxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42775776
4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide (CID 66820910) is 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
The InChIKey is SSLXPYJEUFJLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c31-28(32)20-5-9-24(10-6-20)37-26-15-23(30(36)35-14-13-19-3-1-2-4-22(19)18-35)16-27(17-26)38-25-11-7-21(8-12-25)29(33)34/h1-12,15-17H,13-14,18H2,(H3,31,32)(H3,33,34).
What are the key properties of 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide?
4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide has a molecular weight of 505.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 66820910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).