3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide

C25H30N5O5P — CID 54061900

IUPAC3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(OC(c3ccc(OC4CCN(/C(N)=N/[H])C4)cc3)P(=O)(OC)OC)cc2c1
InChIInChI=1S/C25H30N5O5P/c1-32-36(31,33-2)24(35-21-10-5-16-3-4-18(23(26)27)13-19(16)14-21)17-6-8-20(9-7-17)34-22-11-12-30(15-22)25(28)29/h3-10,13-14,22,24H,11-12,15H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyMAHRVKQVQDSFOX-UHFFFAOYSA-N
MW511.52 g/mol
LogP4.03
Rot. Bonds9

About 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide

3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide (PubChem CID 54061900) has the molecular formula C25H30N5O5P and a molecular weight of 511.52 g/mol. Its IUPAC name is 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide
PubChem CID54061900
Molecular FormulaC25H30N5O5P
Molecular Weight511.52 g/mol
Exact Mass511.20
IUPAC Name3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(OC(c3ccc(OC4CCN(/C(N)=N/[H])C4)cc3)P(=O)(OC)OC)cc2c1
InChIInChI=1S/C25H30N5O5P/c1-32-36(31,33-2)24(35-21-10-5-16-3-4-18(23(26)27)13-19(16)14-21)17-6-8-20(9-7-17)34-22-11-12-30(15-22)25(28)29/h3-10,13-14,22,24H,11-12,15H2,1-2H3,(H3,26,27)(H3,28,29)
InChIKeyMAHRVKQVQDSFOX-UHFFFAOYSA-N
XLogP4.03
TPSA156.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.52
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid;pentahydrate;hydrochloride
CID 162304582
(2S)-2-[4-[(3S)-1-benzoylpyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139911439
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
2-[4-[(3S)-1-(benzenecarboximidoyl)pyrrolidin-3-yl]oxyphenyl]-3-(7-carbamimidoylnaphthalen-2-yl)propanoic acid
CID 139614510
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3R)-1-ethanimidoylpiperidin-3-yl]oxyphenyl]propanoic acid
CID 139614556
3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 139614547
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
3-(6-carbamimidoyl-1-ethylindol-2-yl)-2-[4-[(3R)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70074244
3-(5-carbamimidoyl-1-methylindol-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614548
1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-1-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]-3-ethylurea
CID 15392363
3-(5-carbamimidoyl-1-benzothiophen-2-yl)-2-[4-[(3S)-1-propanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 139614565

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide (CID 54061900) is 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide is [H]/N=C(\N)c1ccc2ccc(OC(c3ccc(OC4CCN(/C(N)=N/[H])C4)cc3)P(=O)(OC)OC)cc2c1.
What is the InChIKey of 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide?
The InChIKey is MAHRVKQVQDSFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N5O5P/c1-32-36(31,33-2)24(35-21-10-5-16-3-4-18(23(26)27)13-19(16)14-21)17-6-8-20(9-7-17)34-22-11-12-30(15-22)25(28)29/h3-10,13-14,22,24H,11-12,15H2,1-2H3,(H3,26,27)(H3,28,29).
What are the key properties of 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide?
3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide has a molecular weight of 511.52 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-carbamimidoylnaphthalen-2-yl)oxy-dimethoxyphosphorylmethyl]phenoxy]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 54061900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).