(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide

C26H26N4O4 — CID 44562867

IUPAC(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
SMILESCC[C@@]1(C(=O)NCCN2CCCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C26H26N4O4/c1-2-26(25(33)27-9-12-29-10-5-6-11-29)18-14-20-22-17(13-16-7-3-4-8-19(16)28-22)15-30(20)23(31)21(18)24(32)34-26/h3-4,7-8,13-14H,2,5-6,9-12,15H2,1H3,(H,27,33)/t26-/m1/s1
InChIKeyYZCBRFGJMYQQDN-AREMUKBSSA-N
MW458.52 g/mol
LogP2.41
Rot. Bonds5

About (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide

(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide (PubChem CID 44562867) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide.

Molecular Properties

Compound Name(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
PubChem CID44562867
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
SMILESCC[C@@]1(C(=O)NCCN2CCCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIInChI=1S/C26H26N4O4/c1-2-26(25(33)27-9-12-29-10-5-6-11-29)18-14-20-22-17(13-16-7-3-4-8-19(16)28-22)15-30(20)23(31)21(18)24(32)34-26/h3-4,7-8,13-14H,2,5-6,9-12,15H2,1H3,(H,27,33)/t26-/m1/s1
InChIKeyYZCBRFGJMYQQDN-AREMUKBSSA-N
XLogP2.41
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide with MolForge

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Related Compounds

(5R)-5-ethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562865
(5R)-13-cyclopentyl-5-ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562964
(5R)-13-(cyclopropanecarbonyl)-5-ethyl-N-(2-morpholin-4-ylethyl)-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide
CID 44562968
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
(19R)-19-ethyl-19-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 72941830
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]acetate
CID 58960513
(19S)-19-ethyl-19-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20),16-octaene-14,18-dione
CID 101114625
(19S)-19-ethyl-19-hydroxy-16-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 139893632
(20R,22S)-20-tert-butyl-22-ethyl-17,19,21-trioxa-3,13-diazahexacyclo[11.11.0.02,11.04,9.015,23.018,22]tetracosa-1(24),2,4,6,8,10,15(23)-heptaene-14,16-dione
CID 10938945
sodium (19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-olate
CID 23662404
19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2H-tetrazole
CID 174529130

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The IUPAC name of (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide (CID 44562867) is (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide.
What is the SMILES notation for (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The canonical SMILES for (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide is CC[C@@]1(C(=O)NCCN2CCCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.
What is the InChIKey of (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
The InChIKey is YZCBRFGJMYQQDN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-2-26(25(33)27-9-12-29-10-5-6-11-29)18-14-20-22-17(13-16-7-3-4-8-19(16)28-22)15-30(20)23(31)21(18)24(32)34-26/h3-4,7-8,13-14H,2,5-6,9-12,15H2,1H3,(H,27,33)/t26-/m1/s1.
What are the key properties of (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide?
(5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-7,9-dioxo-N-(2-pyrrolidin-1-ylethyl)-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14,16,18-heptaene-5-carboxamide is sourced from PubChem (CID 44562867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).