16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

C28H39N9O2 — CID 122472098

IUPAC16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCN(C)CCN1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1
InChIInChI=1S/C28H39N9O2/c1-34(2)16-17-35-14-10-22(11-15-35)37-20-25-26(33-37)28(39)29-12-5-3-4-6-13-36-19-21(18-30-36)23-8-7-9-24(31-23)27(38)32-25/h7-9,18-20,22H,3-6,10-17H2,1-2H3,(H,29,39)(H,32,38)
InChIKeyKEOYWHZJNCXELX-UHFFFAOYSA-N
MW533.68 g/mol
LogP2.90
Rot. Bonds4

About 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione

16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (PubChem CID 122472098) has the molecular formula C28H39N9O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.

Molecular Properties

Compound Name16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
PubChem CID122472098
Molecular FormulaC28H39N9O2
Molecular Weight533.68 g/mol
Exact Mass533.32
IUPAC Name16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
SMILESCN(C)CCN1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1
InChIInChI=1S/C28H39N9O2/c1-34(2)16-17-35-14-10-22(11-15-35)37-20-25-26(33-37)28(39)29-12-5-3-4-6-13-36-19-21(18-30-36)23-8-7-9-24(31-23)27(38)32-25/h7-9,18-20,22H,3-6,10-17H2,1-2H3,(H,29,39)(H,32,38)
InChIKeyKEOYWHZJNCXELX-UHFFFAOYSA-N
XLogP2.90
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The IUPAC name of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione (CID 122472098) is 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione.
What is the SMILES notation for 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The canonical SMILES for 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is CN(C)CCN1CCC(n2cc3c(n2)C(=O)NCCCCCCn2cc(cn2)-c2cccc(n2)C(=O)N3)CC1.
What is the InChIKey of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
The InChIKey is KEOYWHZJNCXELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O2/c1-34(2)16-17-35-14-10-22(11-15-35)37-20-25-26(33-37)28(39)29-12-5-3-4-6-13-36-19-21(18-30-36)23-8-7-9-24(31-23)27(38)32-25/h7-9,18-20,22H,3-6,10-17H2,1-2H3,(H,29,39)(H,32,38).
What are the key properties of 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione?
16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione has a molecular weight of 533.68 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione is sourced from PubChem (CID 122472098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).