N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide

C28H35N7O3 — CID 170273217

IUPACN-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CN4CCCC4)c4[nH]nc(NC(C)C)c4n3)ccc2C1=O
InChIInChI=1S/C28H35N7O3/c1-17(2)30-26-25-24(32-33-26)20(15-34-10-4-5-11-34)14-22(31-25)18-8-9-21-19(13-18)16-35(28(21)38)23(7-6-12-36)27(37)29-3/h8-9,12-14,17,23H,4-7,10-11,15-16H2,1-3H3,(H,29,37)(H2,30,32,33)
InChIKeyVZRLCNUPQPAFQU-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.09
Rot. Bonds10

About N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide

N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide (PubChem CID 170273217) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound NameN-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide
PubChem CID170273217
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC NameN-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CN4CCCC4)c4[nH]nc(NC(C)C)c4n3)ccc2C1=O
InChIInChI=1S/C28H35N7O3/c1-17(2)30-26-25-24(32-33-26)20(15-34-10-4-5-11-34)14-22(31-25)18-8-9-21-19(13-18)16-35(28(21)38)23(7-6-12-36)27(37)29-3/h8-9,12-14,17,23H,4-7,10-11,15-16H2,1-3H3,(H,29,37)(H2,30,32,33)
InChIKeyVZRLCNUPQPAFQU-UHFFFAOYSA-N
XLogP3.09
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide?
The IUPAC name of N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide (CID 170273217) is N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide is CNC(=O)C(CCC=O)N1Cc2cc(-c3cc(CN4CCCC4)c4[nH]nc(NC(C)C)c4n3)ccc2C1=O.
What is the InChIKey of N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide?
The InChIKey is VZRLCNUPQPAFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-17(2)30-26-25-24(32-33-26)20(15-34-10-4-5-11-34)14-22(31-25)18-8-9-21-19(13-18)16-35(28(21)38)23(7-6-12-36)27(37)29-3/h8-9,12-14,17,23H,4-7,10-11,15-16H2,1-3H3,(H,29,37)(H2,30,32,33).
What are the key properties of N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide?
N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide has a molecular weight of 517.63 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-oxo-2-[3-oxo-6-[3-(propan-2-ylamino)-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 170273217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).