[3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid

C24H26N5O6P — CID 126628912

IUPAC[3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
SMILESCc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(P(=O)(O)O)ccc32)n1
InChIInChI=1S/C24H26N5O6P/c1-13-3-2-4-20(26-13)27-24(32)22-14-5-6-15(9-14)29(22)21(30)12-28-11-18(23(25)31)17-10-16(36(33,34)35)7-8-19(17)28/h2-4,7-8,10-11,14-15,22H,5-6,9,12H2,1H3,(H2,25,31)(H,26,27,32)(H2,33,34,35)/t14?,15?,22-/m0/s1
InChIKeyBQVGHSYAJTZUAZ-MRHLONDUSA-N
MW511.48 g/mol
LogP1.26
Rot. Bonds6

About [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid

[3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid (PubChem CID 126628912) has the molecular formula C24H26N5O6P and a molecular weight of 511.48 g/mol. Its IUPAC name is [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid.

Molecular Properties

Compound Name[3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
PubChem CID126628912
Molecular FormulaC24H26N5O6P
Molecular Weight511.48 g/mol
Exact Mass511.16
IUPAC Name[3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid
SMILESCc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(P(=O)(O)O)ccc32)n1
InChIInChI=1S/C24H26N5O6P/c1-13-3-2-4-20(26-13)27-24(32)22-14-5-6-15(9-14)29(22)21(30)12-28-11-18(23(25)31)17-10-16(36(33,34)35)7-8-19(17)28/h2-4,7-8,10-11,14-15,22H,5-6,9,12H2,1H3,(H2,25,31)(H,26,27,32)(H2,33,34,35)/t14?,15?,22-/m0/s1
InChIKeyBQVGHSYAJTZUAZ-MRHLONDUSA-N
XLogP1.26
TPSA167.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.48
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
The IUPAC name of [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid (CID 126628912) is [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid.
What is the SMILES notation for [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
The canonical SMILES for [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid is Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(P(=O)(O)O)ccc32)n1.
What is the InChIKey of [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
The InChIKey is BQVGHSYAJTZUAZ-MRHLONDUSA-N. The full InChI is InChI=1S/C24H26N5O6P/c1-13-3-2-4-20(26-13)27-24(32)22-14-5-6-15(9-14)29(22)21(30)12-28-11-18(23(25)31)17-10-16(36(33,34)35)7-8-19(17)28/h2-4,7-8,10-11,14-15,22H,5-6,9,12H2,1H3,(H2,25,31)(H,26,27,32)(H2,33,34,35)/t14?,15?,22-/m0/s1.
What are the key properties of [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid?
[3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid has a molecular weight of 511.48 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-1-[2-[(3S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indol-5-yl]phosphonic acid is sourced from PubChem (CID 126628912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).