11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)

C33H33F15N4O14 — CID 173163586

IUPAC11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESNCCCC1NC(=O)CCc2cc(ccc2O)-c2cccc(c2)CC(C(N)=O)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O4.5C2HF3O2/c24-10-2-5-18-23(31)27-19(22(25)30)12-14-3-1-4-15(11-14)16-6-8-20(28)17(13-16)7-9-21(29)26-18;5*3-2(4,5)1(6)7/h1,3-4,6,8,11,13,18-19,28H,2,5,7,9-10,12,24H2,(H2,25,30)(H,26,29)(H,27,31);5*(H,6,7)
InChIKeySVOWMGZQNFIEAY-UHFFFAOYSA-N
MW994.61 g/mol
LogP3.91
Rot. Bonds4

About 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)

11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 173163586) has the molecular formula C33H33F15N4O14 and a molecular weight of 994.61 g/mol. Its IUPAC name is 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID173163586
Molecular FormulaC33H33F15N4O14
Molecular Weight994.61 g/mol
Exact Mass994.18
IUPAC Name11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESNCCCC1NC(=O)CCc2cc(ccc2O)-c2cccc(c2)CC(C(N)=O)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28N4O4.5C2HF3O2/c24-10-2-5-18-23(31)27-19(22(25)30)12-14-3-1-4-15(11-14)16-6-8-20(28)17(13-16)7-9-21(29)26-18;5*3-2(4,5)1(6)7/h1,3-4,6,8,11,13,18-19,28H,2,5,7,9-10,12,24H2,(H2,25,30)(H,26,29)(H,27,31);5*(H,6,7)
InChIKeySVOWMGZQNFIEAY-UHFFFAOYSA-N
XLogP3.91
TPSA334.04 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.61
LogP ≤ 53.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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CID 16116220

Frequently Asked Questions

What is the IUPAC name of 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid) (CID 173163586) is 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid) is NCCCC1NC(=O)CCc2cc(ccc2O)-c2cccc(c2)CC(C(N)=O)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is SVOWMGZQNFIEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.5C2HF3O2/c24-10-2-5-18-23(31)27-19(22(25)30)12-14-3-1-4-15(11-14)16-6-8-20(28)17(13-16)7-9-21(29)26-18;5*3-2(4,5)1(6)7/h1,3-4,6,8,11,13,18-19,28H,2,5,7,9-10,12,24H2,(H2,25,30)(H,26,29)(H,27,31);5*(H,6,7).
What are the key properties of 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid)?
11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 994.61 g/mol, XLogP of 3.91, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-aminopropyl)-17-hydroxy-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2,4,6(21),16,18-hexaene-8-carboxamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173163586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).