1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one

C21H32BrN5O2 — CID 170099201

IUPAC1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one
SMILESCC1CCN(C[C@H]2NCCc3c(Br)ccc(OC/C(N)=C/N(N)C(C)C)c32)C1=O
InChIInChI=1S/C21H32BrN5O2/c1-13(2)27(24)10-15(23)12-29-19-5-4-17(22)16-6-8-25-18(20(16)19)11-26-9-7-14(3)21(26)28/h4-5,10,13-14,18,25H,6-9,11-12,23-24H2,1-3H3/b15-10-/t14?,18-/m1/s1
InChIKeyZWSVOPCWKKTMEO-UKALIIDSSA-N
MW466.42 g/mol
LogP2.27
Rot. Bonds7

About 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one

1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one (PubChem CID 170099201) has the molecular formula C21H32BrN5O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one
PubChem CID170099201
Molecular FormulaC21H32BrN5O2
Molecular Weight466.42 g/mol
Exact Mass465.17
IUPAC Name1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one
SMILESCC1CCN(C[C@H]2NCCc3c(Br)ccc(OC/C(N)=C/N(N)C(C)C)c32)C1=O
InChIInChI=1S/C21H32BrN5O2/c1-13(2)27(24)10-15(23)12-29-19-5-4-17(22)16-6-8-25-18(20(16)19)11-26-9-7-14(3)21(26)28/h4-5,10,13-14,18,25H,6-9,11-12,23-24H2,1-3H3/b15-10-/t14?,18-/m1/s1
InChIKeyZWSVOPCWKKTMEO-UKALIIDSSA-N
XLogP2.27
TPSA96.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one with MolForge

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Related Compounds

cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 161438483
cis-(1S,2R)-2-[8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170099976
tert-butyl (1S)-5-bromo-1-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]-8-[(1-propan-2-yltriazol-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156770413
3-methyl-1-[[(2R)-pyrrolidin-2-yl]methyl]piperidin-2-one
CID 102819920
cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170245038
2-(3-methyl-2-oxopyrrolidin-1-yl)acetaldehyde
CID 58689344
1-[[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 156770388
(3R)-1-(cyclopropylmethyl)-3-methylpiperidin-2-one
CID 163890114
1-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130899090
cis-(1S,2R)-2-[(1S)-8-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-5-chloro-1-[[(4R)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
CID 170100192
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-8-[(Z)-3-amino-4-[amino(methyl)amino]but-3-en-2-yl]oxy-5-bromo-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 170098932
1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-2-one
CID 130885927

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one (CID 170099201) is 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one is CC1CCN(C[C@H]2NCCc3c(Br)ccc(OC/C(N)=C/N(N)C(C)C)c32)C1=O.
What is the InChIKey of 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one?
The InChIKey is ZWSVOPCWKKTMEO-UKALIIDSSA-N. The full InChI is InChI=1S/C21H32BrN5O2/c1-13(2)27(24)10-15(23)12-29-19-5-4-17(22)16-6-8-25-18(20(16)19)11-26-9-7-14(3)21(26)28/h4-5,10,13-14,18,25H,6-9,11-12,23-24H2,1-3H3/b15-10-/t14?,18-/m1/s1.
What are the key properties of 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one?
1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one has a molecular weight of 466.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-8-[(Z)-2-amino-3-[amino(propan-2-yl)amino]prop-2-enoxy]-5-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 170099201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).