N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

C33H35F2N5O6 — CID 162695716

IUPACN-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12
InChIInChI=1S/C33H35F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)
InChIKeyWNJHJBYZPXZPJC-UHFFFAOYSA-N
MW635.67 g/mol
LogP2.70
Rot. Bonds10

About N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide

N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 162695716) has the molecular formula C33H35F2N5O6 and a molecular weight of 635.67 g/mol. Its IUPAC name is N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID162695716
Molecular FormulaC33H35F2N5O6
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC NameN-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12
InChIInChI=1S/C33H35F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43)
InChIKeyWNJHJBYZPXZPJC-UHFFFAOYSA-N
XLogP2.70
TPSA149.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.67
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide (CID 162695716) is N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is COc1cccc2[nH]c(C(=O)N3CC4(CC3C(=O)NC(CC3CCCNC3=O)C(=O)C(=O)NCc3ccccc3)CC4(F)F)cc12.
What is the InChIKey of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is WNJHJBYZPXZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N5O6/c1-46-26-11-5-10-22-21(26)14-24(38-22)31(45)40-18-32(17-33(32,34)35)15-25(40)29(43)39-23(13-20-9-6-12-36-28(20)42)27(41)30(44)37-16-19-7-3-2-4-8-19/h2-5,7-8,10-11,14,20,23,25,38H,6,9,12-13,15-18H2,1H3,(H,36,42)(H,37,44)(H,39,43).
What are the key properties of N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide?
N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 635.67 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 162695716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).