(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide

C28H35N7O4 — CID 143990616

IUPAC(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide
SMILESCCN1CCN(c2n[nH]c3cc([C@](CN4CCc5ccc(OC)cc5C4=O)(NC)C(=O)NC=O)ccc23)CC1
InChIInChI=1S/C28H35N7O4/c1-4-33-11-13-34(14-12-33)25-22-8-6-20(15-24(22)31-32-25)28(29-2,27(38)30-18-36)17-35-10-9-19-5-7-21(39-3)16-23(19)26(35)37/h5-8,15-16,18,29H,4,9-14,17H2,1-3H3,(H,31,32)(H,30,36,38)/t28-/m0/s1
InChIKeyUEFFMPZHBMHAEM-NDEPHWFRSA-N
MW533.63 g/mol
LogP1.10
Rot. Bonds9

About (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide

(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide (PubChem CID 143990616) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide
PubChem CID143990616
Molecular FormulaC28H35N7O4
Molecular Weight533.63 g/mol
Exact Mass533.28
IUPAC Name(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide
SMILESCCN1CCN(c2n[nH]c3cc([C@](CN4CCc5ccc(OC)cc5C4=O)(NC)C(=O)NC=O)ccc23)CC1
InChIInChI=1S/C28H35N7O4/c1-4-33-11-13-34(14-12-33)25-22-8-6-20(15-24(22)31-32-25)28(29-2,27(38)30-18-36)17-35-10-9-19-5-7-21(39-3)16-23(19)26(35)37/h5-8,15-16,18,29H,4,9-14,17H2,1-3H3,(H,31,32)(H,30,36,38)/t28-/m0/s1
InChIKeyUEFFMPZHBMHAEM-NDEPHWFRSA-N
XLogP1.10
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide with MolForge

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Related Compounds

N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide
CID 143512862
methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
CID 70792503
methyl 2-(methoxycarbonylamino)-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-pyridin-3-ylpropanoate
CID 71171989
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-2-(6-pyridin-3-yl-3-pyridinyl)propanamide
CID 118927879
(2S)-2-formamido-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-methyl-2-pyrazin-2-ylpropanamide
CID 88973938
N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
1-(4-ethylpiperazin-1-yl)-6-methoxy-3-(4-methoxyphenyl)isoquinoline
CID 22503083
1-(4-ethylpiperazin-1-yl)-6-methoxyisoquinoline
CID 23155942
8-methoxy-3-piperazin-1-yl-4,5-dihydro-1H-benzo[g]indazole
CID 79237010
8-methoxy-2-prop-2-enyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 22904998
3-(4-ethylpiperazin-1-yl)-5-iodo-1H-indazole
CID 58042236
5-[(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 82055324

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide?
The IUPAC name of (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide (CID 143990616) is (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide.
What is the SMILES notation for (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide?
The canonical SMILES for (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide is CCN1CCN(c2n[nH]c3cc([C@](CN4CCc5ccc(OC)cc5C4=O)(NC)C(=O)NC=O)ccc23)CC1.
What is the InChIKey of (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide?
The InChIKey is UEFFMPZHBMHAEM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-4-33-11-13-34(14-12-33)25-22-8-6-20(15-24(22)31-32-25)28(29-2,27(38)30-18-36)17-35-10-9-19-5-7-21(39-3)16-23(19)26(35)37/h5-8,15-16,18,29H,4,9-14,17H2,1-3H3,(H,31,32)(H,30,36,38)/t28-/m0/s1.
What are the key properties of (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide?
(2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide has a molecular weight of 533.63 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]-N-formyl-3-(7-methoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(methylamino)propanamide is sourced from PubChem (CID 143990616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).