2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione

C46H46N8O5 — CID 167669812

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCc4ccc(OCCCN5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H46N8O5/c1-30-5-13-42(44(55)50-30)54-45(56)37-12-10-35(25-38(37)46(54)57)59-29-31-6-14-43(49-26-31)58-23-3-18-53-21-19-52(20-22-53)17-2-4-34-9-7-33(27-48-34)32-8-11-36-39-28-47-16-15-40(39)51-41(36)24-32/h6-12,14-16,24-28,42,51H,1-5,13,17-23,29H2,(H,50,55)
InChIKeyRFSXBEJMHSYDDU-UHFFFAOYSA-N
MW790.93 g/mol
LogP6.16
Rot. Bonds14

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione (PubChem CID 167669812) has the molecular formula C46H46N8O5 and a molecular weight of 790.93 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione
PubChem CID167669812
Molecular FormulaC46H46N8O5
Molecular Weight790.93 g/mol
Exact Mass790.36
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCc4ccc(OCCCN5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H46N8O5/c1-30-5-13-42(44(55)50-30)54-45(56)37-12-10-35(25-38(37)46(54)57)59-29-31-6-14-43(49-26-31)58-23-3-18-53-21-19-52(20-22-53)17-2-4-34-9-7-33(27-48-34)32-8-11-36-39-28-47-16-15-40(39)51-41(36)24-32/h6-12,14-16,24-28,42,51H,1-5,13,17-23,29H2,(H,50,55)
InChIKeyRFSXBEJMHSYDDU-UHFFFAOYSA-N
XLogP6.16
TPSA145.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione (CID 167669812) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCc4ccc(OCCCN5CCN(CCCc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)CC5)nc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?
The InChIKey is RFSXBEJMHSYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N8O5/c1-30-5-13-42(44(55)50-30)54-45(56)37-12-10-35(25-38(37)46(54)57)59-29-31-6-14-43(49-26-31)58-23-3-18-53-21-19-52(20-22-53)17-2-4-34-9-7-33(27-48-34)32-8-11-36-39-28-47-16-15-40(39)51-41(36)24-32/h6-12,14-16,24-28,42,51H,1-5,13,17-23,29H2,(H,50,55).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione has a molecular weight of 790.93 g/mol, XLogP of 6.16, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[6-[3-[4-[3-[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]propyl]piperazin-1-yl]propoxy]-3-pyridinyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 167669812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).