(3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C33H28N2O5 — CID 162454126

IUPAC(3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(NCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H28N2O5/c36-31-27-17-9-8-16-26(27)29(32(37)38)30(21-10-2-1-3-11-21)35(31)19-18-34-33(39)40-20-28-24-14-6-4-12-22(24)23-13-5-7-15-25(23)28/h1-17,28-30H,18-20H2,(H,34,39)(H,37,38)/t29-,30+/m1/s1
InChIKeyQEBOWYHUWDNOBT-IHLOFXLRSA-N
MW532.60 g/mol
LogP5.59
Rot. Bonds7

About (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 162454126) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID162454126
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name(3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(NCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H28N2O5/c36-31-27-17-9-8-16-26(27)29(32(37)38)30(21-10-2-1-3-11-21)35(31)19-18-34-33(39)40-20-28-24-14-6-4-12-22(24)23-13-5-7-15-25(23)28/h1-17,28-30H,18-20H2,(H,34,39)(H,37,38)/t29-,30+/m1/s1
InChIKeyQEBOWYHUWDNOBT-IHLOFXLRSA-N
XLogP5.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 10904539
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate
CID 70700200
(3S,4S)-2-(3-chloropropyl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 7023237
3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7005107
9H-fluoren-9-ylmethyl N-[2-(tetrazol-1-yl)ethyl]carbamate
CID 25188524
9H-fluoren-9-ylmethyl N-[2-[[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxymethyl]-2-phenyl-1,3-dioxan-5-yl]methoxy]ethyl]carbamate
CID 134275765
9H-fluoren-9-ylmethyl N-(8-amino-3,6-dioxooctyl)carbamate;hydrochloride
CID 70700199
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
CID 142240422

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 162454126) is (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(NCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is QEBOWYHUWDNOBT-IHLOFXLRSA-N. The full InChI is InChI=1S/C33H28N2O5/c36-31-27-17-9-8-16-26(27)29(32(37)38)30(21-10-2-1-3-11-21)35(31)19-18-34-33(39)40-20-28-24-14-6-4-12-22(24)23-13-5-7-15-25(23)28/h1-17,28-30H,18-20H2,(H,34,39)(H,37,38)/t29-,30+/m1/s1.
What are the key properties of (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 532.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 162454126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).