[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C23H31N2O4P — CID 138106758

IUPAC[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](CCc2cccnc2)C3)C1
InChIInChI=1S/C23H31N2O4P/c24-23(16-29-30(26,27)28)10-9-22(14-23)21-8-7-19-12-17(5-6-20(19)13-21)3-4-18-2-1-11-25-15-18/h1-2,7-8,11,13,15,17,22H,3-6,9-10,12,14,16,24H2,(H2,26,27,28)/t17-,22+,23-/m1/s1
InChIKeyIKYHSCAEAWZKKI-MQNAVGNWSA-N
MW430.49 g/mol
LogP3.89
Rot. Bonds7

About [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 138106758) has the molecular formula C23H31N2O4P and a molecular weight of 430.49 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID138106758
Molecular FormulaC23H31N2O4P
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC Name[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESN[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](CCc2cccnc2)C3)C1
InChIInChI=1S/C23H31N2O4P/c24-23(16-29-30(26,27)28)10-9-22(14-23)21-8-7-19-12-17(5-6-20(19)13-21)3-4-18-2-1-11-25-15-18/h1-2,7-8,11,13,15,17,22H,3-6,9-10,12,14,16,24H2,(H2,26,27,28)/t17-,22+,23-/m1/s1
InChIKeyIKYHSCAEAWZKKI-MQNAVGNWSA-N
XLogP3.89
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 138106758) is [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is N[C@]1(COP(=O)(O)O)CC[C@H](c2ccc3c(c2)CC[C@@H](CCc2cccnc2)C3)C1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is IKYHSCAEAWZKKI-MQNAVGNWSA-N. The full InChI is InChI=1S/C23H31N2O4P/c24-23(16-29-30(26,27)28)10-9-22(14-23)21-8-7-19-12-17(5-6-20(19)13-21)3-4-18-2-1-11-25-15-18/h1-2,7-8,11,13,15,17,22H,3-6,9-10,12,14,16,24H2,(H2,26,27,28)/t17-,22+,23-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 430.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6S)-6-(2-pyridin-3-ylethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 138106758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).