N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide

C29H38FN7O2 — CID 66880756

IUPACN-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)C(=O)CNc1cc2nn3c(c2cc1C)CCCC3
InChIInChI=1S/C29H38FN7O2/c1-4-31-10-12-35(19-29(39)34(3)36-17-21-8-9-23(30)14-22(21)18-36)28(38)16-32-25-15-26-24(13-20(25)2)27-7-5-6-11-37(27)33-26/h8-9,13-15,31-32H,4-7,10-12,16-19H2,1-3H3
InChIKeyOSCCRKNGPHNLIC-UHFFFAOYSA-N
MW535.67 g/mol
LogP3.06
Rot. Bonds10

About N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide

N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide (PubChem CID 66880756) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide.

Molecular Properties

Compound NameN-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide
PubChem CID66880756
Molecular FormulaC29H38FN7O2
Molecular Weight535.67 g/mol
Exact Mass535.31
IUPAC NameN-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide
SMILESCCNCCN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)C(=O)CNc1cc2nn3c(c2cc1C)CCCC3
InChIInChI=1S/C29H38FN7O2/c1-4-31-10-12-35(19-29(39)34(3)36-17-21-8-9-23(30)14-22(21)18-36)28(38)16-32-25-15-26-24(13-20(25)2)27-7-5-6-11-37(27)33-26/h8-9,13-15,31-32H,4-7,10-12,16-19H2,1-3H3
InChIKeyOSCCRKNGPHNLIC-UHFFFAOYSA-N
XLogP3.06
TPSA85.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide?
The IUPAC name of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide (CID 66880756) is N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide.
What is the SMILES notation for N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide?
The canonical SMILES for N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide is CCNCCN(CC(=O)N(C)N1Cc2ccc(F)cc2C1)C(=O)CNc1cc2nn3c(c2cc1C)CCCC3.
What is the InChIKey of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide?
The InChIKey is OSCCRKNGPHNLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O2/c1-4-31-10-12-35(19-29(39)34(3)36-17-21-8-9-23(30)14-22(21)18-36)28(38)16-32-25-15-26-24(13-20(25)2)27-7-5-6-11-37(27)33-26/h8-9,13-15,31-32H,4-7,10-12,16-19H2,1-3H3.
What are the key properties of N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide?
N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide has a molecular weight of 535.67 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylamino)ethyl]-N-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-2-[(2-methyl-7,8,9,10-tetrahydropyrido[1,2-b]indazol-3-yl)amino]acetamide is sourced from PubChem (CID 66880756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).