[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

C34H30N5O5P — CID 11365571

IUPAC[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N1CCC(n2nnc3ccccc32)CC1)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C34H30N5O5P/c40-33(32(45(42,43)44)27-13-7-11-22-8-3-4-12-26(22)27)35-30-21-24-10-2-1-9-23(24)20-28(30)34(41)38-18-16-25(17-19-38)39-31-15-6-5-14-29(31)36-37-39/h1-15,20-21,25,32H,16-19H2,(H,35,40)(H2,42,43,44)
InChIKeyUBRFQTYLCMZTPJ-UHFFFAOYSA-N
MW619.62 g/mol
LogP6.07
Rot. Bonds6

About [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid

[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (PubChem CID 11365571) has the molecular formula C34H30N5O5P and a molecular weight of 619.62 g/mol. Its IUPAC name is [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
PubChem CID11365571
Molecular FormulaC34H30N5O5P
Molecular Weight619.62 g/mol
Exact Mass619.20
IUPAC Name[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
SMILESO=C(Nc1cc2ccccc2cc1C(=O)N1CCC(n2nnc3ccccc32)CC1)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C34H30N5O5P/c40-33(32(45(42,43)44)27-13-7-11-22-8-3-4-12-26(22)27)35-30-21-24-10-2-1-9-23(24)20-28(30)34(41)38-18-16-25(17-19-38)39-31-15-6-5-14-29(31)36-37-39/h1-15,20-21,25,32H,16-19H2,(H,35,40)(H2,42,43,44)
InChIKeyUBRFQTYLCMZTPJ-UHFFFAOYSA-N
XLogP6.07
TPSA137.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methoxycarbonylnaphthalen-2-yl)amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66677543
[2-[[3-(benzylcarbamoyl)naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 66678345
[1-naphthalen-1-yl-2-oxo-2-(quinolin-3-ylamino)ethyl]phosphonic acid
CID 66872024
[2-[3-[(1-acetylpiperidin-4-yl)methylcarbamoyl]naphthalen-2-yl]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid
CID 67095650
[4-(benzotriazol-1-yl)piperidin-1-yl]-[6-chloro-1-[2-(methylamino)ethyl]indol-3-yl]methanone
CID 25001182
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 1469612
N-[(2R)-1-[4-(benzotriazol-1-yl)piperidin-1-yl]propan-2-yl]quinoline-3-carboxamide
CID 53482031
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(2-chlorophenyl)acetamide
CID 1469617
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 1469614
[4-[4-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 67310571
acetic acid;N-methyl-4-phenylcyclohex-3-en-1-amine;[2-[[3-[methyl-(4-phenylcyclohex-3-en-1-yl)carbamoyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid;4-phenylcyclohex-3-en-1-one
CID 161346177
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 645302

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The IUPAC name of [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid (CID 11365571) is [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid.
What is the SMILES notation for [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The canonical SMILES for [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is O=C(Nc1cc2ccccc2cc1C(=O)N1CCC(n2nnc3ccccc32)CC1)C(c1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
The InChIKey is UBRFQTYLCMZTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N5O5P/c40-33(32(45(42,43)44)27-13-7-11-22-8-3-4-12-26(22)27)35-30-21-24-10-2-1-9-23(24)20-28(30)34(41)38-18-16-25(17-19-38)39-31-15-6-5-14-29(31)36-37-39/h1-15,20-21,25,32H,16-19H2,(H,35,40)(H2,42,43,44).
What are the key properties of [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid?
[2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid has a molecular weight of 619.62 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[4-(benzotriazol-1-yl)piperidine-1-carbonyl]naphthalen-2-yl]amino]-1-naphthalen-1-yl-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 11365571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).