2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide

C27H31N5O4 — CID 176975275

IUPAC2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide
SMILESCCC(CC[C@]1(C)C(=O)N(CC(=O)NC2C3COCC32)c2ccccc21)Oc1cnc2[nH]ncc2c1
InChIInChI=1S/C27H31N5O4/c1-3-17(36-18-10-16-11-29-31-25(16)28-12-18)8-9-27(2)21-6-4-5-7-22(21)32(26(27)34)13-23(33)30-24-19-14-35-15-20(19)24/h4-7,10-12,17,19-20,24H,3,8-9,13-15H2,1-2H3,(H,30,33)(H,28,29,31)/t17?,19?,20?,24?,27-/m0/s1
InChIKeyCTHDPGKCJACPDN-WBCPMJKBSA-N
MW489.58 g/mol
LogP2.96
Rot. Bonds9

About 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide

2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide (PubChem CID 176975275) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide
PubChem CID176975275
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide
SMILESCCC(CC[C@]1(C)C(=O)N(CC(=O)NC2C3COCC32)c2ccccc21)Oc1cnc2[nH]ncc2c1
InChIInChI=1S/C27H31N5O4/c1-3-17(36-18-10-16-11-29-31-25(16)28-12-18)8-9-27(2)21-6-4-5-7-22(21)32(26(27)34)13-23(33)30-24-19-14-35-15-20(19)24/h4-7,10-12,17,19-20,24H,3,8-9,13-15H2,1-2H3,(H,30,33)(H,28,29,31)/t17?,19?,20?,24?,27-/m0/s1
InChIKeyCTHDPGKCJACPDN-WBCPMJKBSA-N
XLogP2.96
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide with MolForge

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Related Compounds

2-[(3S)-3-methyl-3-[3-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)oxy]pentyl]-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 176975306
2-[(3S)-3-[3-[(3-amino-1H-indazol-6-yl)oxy]pentyl]-3-methyl-2-oxoindol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide;methane
CID 176975075
N-[(1-hydroxycyclobutyl)methyl]-2-[2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)hexyl]-3H-indol-1-yl]acetamide
CID 176975064
tert-butyl N-[3,3-difluoro-1-[[[2-[2'-oxo-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-1'-yl]acetyl]amino]methyl]cyclobutyl]carbamate
CID 176975078
1'-[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-2-oxoethyl]-4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)spiro[cyclohexane-1,3'-indole]-2'-one
CID 176975603
N-cyclopentyl-2-(4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 24537305
4-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)-1'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]spiro[cyclohexane-1,3'-indole]-2'-one
CID 176975509
1-ethyl-3-methyl-3-(2-naphthalen-1-yl-2-oxoethyl)indol-2-one
CID 138963365
2-(3,3-dimethyl-2-oxoindol-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 22583355
2-[(4S)-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylpropyl)acetamide
CID 51446549
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
N-(1H-indazol-7-yl)-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46542702

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide?
The IUPAC name of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide (CID 176975275) is 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide.
What is the SMILES notation for 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide?
The canonical SMILES for 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide is CCC(CC[C@]1(C)C(=O)N(CC(=O)NC2C3COCC32)c2ccccc21)Oc1cnc2[nH]ncc2c1.
What is the InChIKey of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide?
The InChIKey is CTHDPGKCJACPDN-WBCPMJKBSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-3-17(36-18-10-16-11-29-31-25(16)28-12-18)8-9-27(2)21-6-4-5-7-22(21)32(26(27)34)13-23(33)30-24-19-14-35-15-20(19)24/h4-7,10-12,17,19-20,24H,3,8-9,13-15H2,1-2H3,(H,30,33)(H,28,29,31)/t17?,19?,20?,24?,27-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide?
2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide has a molecular weight of 489.58 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-2-oxo-3-[3-(1H-pyrazolo[3,4-b]pyridin-5-yloxy)pentyl]indol-1-yl]-N-(3-oxabicyclo[3.1.0]hexan-6-yl)acetamide is sourced from PubChem (CID 176975275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).