2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

C33H45N5O5 — CID 101427824

IUPAC2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide
SMILESCCC(C)C(C(=O)NC1C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(O)c2ccc(cc2)OC1C(C)C)N(C)C
InChIInChI=1S/C33H45N5O5/c1-7-20(4)29(38(5)6)33(42)37-28-30(19(2)3)43-23-14-12-21(13-15-23)27(39)18-35-31(40)26(36-32(28)41)16-22-17-34-25-11-9-8-10-24(22)25/h8-15,17,19-20,26-30,34,39H,7,16,18H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)
InChIKeyMMMSPIBCDFEOIH-UHFFFAOYSA-N
MW591.75 g/mol
LogP2.92
Rot. Bonds8

About 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide

2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide (PubChem CID 101427824) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide
PubChem CID101427824
Molecular FormulaC33H45N5O5
Molecular Weight591.75 g/mol
Exact Mass591.34
IUPAC Name2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide
SMILESCCC(C)C(C(=O)NC1C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(O)c2ccc(cc2)OC1C(C)C)N(C)C
InChIInChI=1S/C33H45N5O5/c1-7-20(4)29(38(5)6)33(42)37-28-30(19(2)3)43-23-14-12-21(13-15-23)27(39)18-35-31(40)26(36-32(28)41)16-22-17-34-25-11-9-8-10-24(22)25/h8-15,17,19-20,26-30,34,39H,7,16,18H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)
InChIKeyMMMSPIBCDFEOIH-UHFFFAOYSA-N
XLogP2.92
TPSA135.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
The IUPAC name of 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide (CID 101427824) is 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide.
What is the SMILES notation for 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
The canonical SMILES for 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide is CCC(C)C(C(=O)NC1C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NCC(O)c2ccc(cc2)OC1C(C)C)N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
The InChIKey is MMMSPIBCDFEOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-7-20(4)29(38(5)6)33(42)37-28-30(19(2)3)43-23-14-12-21(13-15-23)27(39)18-35-31(40)26(36-32(28)41)16-22-17-34-25-11-9-8-10-24(22)25/h8-15,17,19-20,26-30,34,39H,7,16,18H2,1-6H3,(H,35,40)(H,36,41)(H,37,42).
What are the key properties of 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide?
2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide has a molecular weight of 591.75 g/mol, XLogP of 2.92, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[11-hydroxy-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-3-methylpentanamide is sourced from PubChem (CID 101427824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).