5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione

C45H57N5O5 — CID 154670594

IUPAC5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione
SMILESCCN(CC)c1cc2c(-c3cc(OC)c(CN4CCCCC(CCC5CCN(c6ccc7c(c6)C(=O)CC7=O)CC5)CC4)c(OC)c3)cn(C)c(=O)c2cn1
InChIInChI=1S/C45H57N5O5/c1-6-49(7-2)44-25-35-37(27-46-44)45(53)47(3)28-38(35)32-22-42(54-4)39(43(23-32)55-5)29-48-18-9-8-10-30(15-19-48)11-12-31-16-20-50(21-17-31)33-13-14-34-36(24-33)41(52)26-40(34)51/h13-14,22-25,27-28,30-31H,6-12,15-21,26,29H2,1-5H3
InChIKeySACPQMFKFICQED-UHFFFAOYSA-N
MW747.98 g/mol
LogP7.92
Rot. Bonds12

About 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione

5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione (PubChem CID 154670594) has the molecular formula C45H57N5O5 and a molecular weight of 747.98 g/mol. Its IUPAC name is 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione
PubChem CID154670594
Molecular FormulaC45H57N5O5
Molecular Weight747.98 g/mol
Exact Mass747.44
IUPAC Name5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione
SMILESCCN(CC)c1cc2c(-c3cc(OC)c(CN4CCCCC(CCC5CCN(c6ccc7c(c6)C(=O)CC7=O)CC5)CC4)c(OC)c3)cn(C)c(=O)c2cn1
InChIInChI=1S/C45H57N5O5/c1-6-49(7-2)44-25-35-37(27-46-44)45(53)47(3)28-38(35)32-22-42(54-4)39(43(23-32)55-5)29-48-18-9-8-10-30(15-19-48)11-12-31-16-20-50(21-17-31)33-13-14-34-36(24-33)41(52)26-40(34)51/h13-14,22-25,27-28,30-31H,6-12,15-21,26,29H2,1-5H3
InChIKeySACPQMFKFICQED-UHFFFAOYSA-N
XLogP7.92
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione with MolForge

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Related Compounds

5-[4-[2-[4-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167395431
3-[6-[4-[2-[4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176856448
5-[4-[2-[4-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3-(methoxymethyl)piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167395312
5-[3-[2-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl-methylamino]ethyl]-3-propylcyclobutyl]oxy-2-methanethioylbenzaldehyde
CID 154670184
3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167395331
5-[2-[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azetidine-3-carbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167395284
3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164719886
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 167116914
4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 170020193
4-[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166960483
5-[1-[[4-[6-(dimethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162777516
4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672442

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione?
The IUPAC name of 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione (CID 154670594) is 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione.
What is the SMILES notation for 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione?
The canonical SMILES for 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione is CCN(CC)c1cc2c(-c3cc(OC)c(CN4CCCCC(CCC5CCN(c6ccc7c(c6)C(=O)CC7=O)CC5)CC4)c(OC)c3)cn(C)c(=O)c2cn1.
What is the InChIKey of 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione?
The InChIKey is SACPQMFKFICQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N5O5/c1-6-49(7-2)44-25-35-37(27-46-44)45(53)47(3)28-38(35)32-22-42(54-4)39(43(23-32)55-5)29-48-18-9-8-10-30(15-19-48)11-12-31-16-20-50(21-17-31)33-13-14-34-36(24-33)41(52)26-40(34)51/h13-14,22-25,27-28,30-31H,6-12,15-21,26,29H2,1-5H3.
What are the key properties of 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione?
5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione has a molecular weight of 747.98 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[1-[[4-[6-(diethylamino)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azocan-4-yl]ethyl]piperidin-1-yl]indene-1,3-dione is sourced from PubChem (CID 154670594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).