(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

C30H30N4O6 — CID 44562968

IUPAC(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
SMILESCC[C@@]1(C(=O)NCCN2CCOCC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)C1CC1
InChIInChI=1S/C30H30N4O6/c1-2-30(29(38)31-9-10-33-11-13-39-14-12-33)20-15-22-25-19(16-34(22)27(36)24(20)28(37)40-30)23(26(35)17-7-8-17)18-5-3-4-6-21(18)32-25/h3-6,15,17H,2,7-14,16H2,1H3,(H,31,38)/t30-/m1/s1
InChIKeyYPRIAXICHABMMR-SSEXGKCCSA-N
MW542.59 g/mol
LogP2.24
Rot. Bonds7

About (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

(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 (PubChem CID 44562968) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID44562968
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Name(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
SMILESCC[C@@]1(C(=O)NCCN2CCOCC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)C1CC1
InChIInChI=1S/C30H30N4O6/c1-2-30(29(38)31-9-10-33-11-13-39-14-12-33)20-15-22-25-19(16-34(22)27(36)24(20)28(37)40-30)23(26(35)17-7-8-17)18-5-3-4-6-21(18)32-25/h3-6,15,17H,2,7-14,16H2,1H3,(H,31,38)/t30-/m1/s1
InChIKeyYPRIAXICHABMMR-SSEXGKCCSA-N
XLogP2.24
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(C(=O)NCCN2CCOCC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)C1CC1.
What is the InChIKey of (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?
The InChIKey is YPRIAXICHABMMR-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-2-30(29(38)31-9-10-33-11-13-39-14-12-33)20-15-22-25-19(16-34(22)27(36)24(20)28(37)40-30)23(26(35)17-7-8-17)18-5-3-4-6-21(18)32-25/h3-6,15,17H,2,7-14,16H2,1H3,(H,31,38)/t30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 542.59 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 44562968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).