[(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid

C22H22N4O3 — CID 68710834

IUPAC[(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid
SMILESO=C(O)NC[C@@H](Cc1ccccc1)NC(=O)c1c[nH]c2c1CCc1cnccc1-2
InChIInChI=1S/C22H22N4O3/c27-21(26-16(12-25-22(28)29)10-14-4-2-1-3-5-14)19-13-24-20-17-8-9-23-11-15(17)6-7-18(19)20/h1-5,8-9,11,13,16,24-25H,6-7,10,12H2,(H,26,27)(H,28,29)/t16-/m1/s1
InChIKeyIANNOFFBHCIKIY-MRXNPFEDSA-N
MW390.44 g/mol
LogP2.78
Rot. Bonds6

About [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid

[(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid (PubChem CID 68710834) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid
PubChem CID68710834
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name[(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid
SMILESO=C(O)NC[C@@H](Cc1ccccc1)NC(=O)c1c[nH]c2c1CCc1cnccc1-2
InChIInChI=1S/C22H22N4O3/c27-21(26-16(12-25-22(28)29)10-14-4-2-1-3-5-14)19-13-24-20-17-8-9-23-11-15(17)6-7-18(19)20/h1-5,8-9,11,13,16,24-25H,6-7,10,12H2,(H,26,27)(H,28,29)/t16-/m1/s1
InChIKeyIANNOFFBHCIKIY-MRXNPFEDSA-N
XLogP2.78
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid with MolForge

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Related Compounds

N-[(2S)-1-amino-3-phenylpropan-2-yl]-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-2-carboxamide
CID 24990354
tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate
CID 90881472
N-(1-bromo-3-phenylpropan-2-yl)-3-fluoropyridine-4-carboxamide
CID 114311258
3-hydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-4-carboxamide
CID 81442857
4-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 102673766
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
3-chloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 107861114
N-(1-amino-3-phenylpropan-2-yl)pyridine-3-carboxamide
CID 63754512
N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 97066340
N-[(2S)-1-amino-3-phenylpropan-2-yl]-3,5-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaene-11-carboxamide
CID 25124568
ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate
CID 162554479
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 74238214

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid?
The IUPAC name of [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid (CID 68710834) is [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid.
What is the SMILES notation for [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid?
The canonical SMILES for [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid is O=C(O)NC[C@@H](Cc1ccccc1)NC(=O)c1c[nH]c2c1CCc1cnccc1-2.
What is the InChIKey of [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid?
The InChIKey is IANNOFFBHCIKIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-21(26-16(12-25-22(28)29)10-14-4-2-1-3-5-14)19-13-24-20-17-8-9-23-11-15(17)6-7-18(19)20/h1-5,8-9,11,13,16,24-25H,6-7,10,12H2,(H,26,27)(H,28,29)/t16-/m1/s1.
What are the key properties of [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid?
[(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid has a molecular weight of 390.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carbonylamino)-3-phenylpropyl]carbamic acid is sourced from PubChem (CID 68710834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).