propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride

C22H25ClN4O3 — CID 163213773

IUPACpropan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride
SMILESCNC/C=C/c1cnc2c(c1)[C@@]1(Cc3cnc(C(=O)OC(C)C)cc3C1)C(=O)N2.Cl
InChIInChI=1S/C22H24N4O3.ClH/c1-13(2)29-20(27)18-8-15-9-22(10-16(15)12-24-18)17-7-14(5-4-6-23-3)11-25-19(17)26-21(22)28;/h4-5,7-8,11-13,23H,6,9-10H2,1-3H3,(H,25,26,28);1H/b5-4+;/t22-;/m1./s1
InChIKeyLOWIBHFUDHCGQC-WEGLLQTJSA-N
MW428.92 g/mol
LogP2.68
Rot. Bonds5

About propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride

propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride (PubChem CID 163213773) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride
PubChem CID163213773
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Namepropan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride
SMILESCNC/C=C/c1cnc2c(c1)[C@@]1(Cc3cnc(C(=O)OC(C)C)cc3C1)C(=O)N2.Cl
InChIInChI=1S/C22H24N4O3.ClH/c1-13(2)29-20(27)18-8-15-9-22(10-16(15)12-24-18)17-7-14(5-4-6-23-3)11-25-19(17)26-21(22)28;/h4-5,7-8,11-13,23H,6,9-10H2,1-3H3,(H,25,26,28);1H/b5-4+;/t22-;/m1./s1
InChIKeyLOWIBHFUDHCGQC-WEGLLQTJSA-N
XLogP2.68
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide
CID 71047064
ethyl (3S)-5-fluoro-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylate
CID 86665254
3-(3,3-dimethyl-2-oxo-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoic acid
CID 123602637
N-benzyl-2-oxospiro[1H-indole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxamide
CID 59407119
tert-butyl N-[[3-[[(2-oxospiro[1H-indole-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 59407105
N-[1-(3,5-difluorophenyl)ethyl]-N-[3-(2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-yl)prop-2-enyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 76771541
(3S)-5-[(E)-3-[2-[2-[2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-3-(2,3,6-trifluorophenyl)piperidin-1-yl]ethoxy]ethoxy]prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid
CID 155406946
5-[hydroxy(methoxy)methyl]spiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-2'-one
CID 123788239
propan-2-yl 2H-triazole-4-carboxylate
CID 12998526
tert-butyl (E)-3-[(3R)-3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enoate
CID 146609936
methyl 5-methoxy-2,2'-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,5'-cyclohexane]-1'-carboxylate
CID 134431993
3'-[(E)-3-(2-tert-butyl-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl)prop-1-enyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
CID 58553940

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride (CID 163213773) is propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride is CNC/C=C/c1cnc2c(c1)[C@@]1(Cc3cnc(C(=O)OC(C)C)cc3C1)C(=O)N2.Cl.
What is the InChIKey of propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride?
The InChIKey is LOWIBHFUDHCGQC-WEGLLQTJSA-N. The full InChI is InChI=1S/C22H24N4O3.ClH/c1-13(2)29-20(27)18-8-15-9-22(10-16(15)12-24-18)17-7-14(5-4-6-23-3)11-25-19(17)26-21(22)28;/h4-5,7-8,11-13,23H,6,9-10H2,1-3H3,(H,25,26,28);1H/b5-4+;/t22-;/m1./s1.
What are the key properties of propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride?
propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride has a molecular weight of 428.92 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-5-[(E)-3-(methylamino)prop-1-enyl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[c]pyridine]-3'-carboxylate;hydrochloride is sourced from PubChem (CID 163213773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).