(10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione

C28H23N5O5 — CID 21054611

IUPAC(10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccccn1)C(=O)N3
InChIInChI=1S/C28H23N5O5/c1-2-28(37)18-12-21-23-16(13-33(21)25(34)17(18)14-38-26(28)35)24-22-19(30-23)7-5-8-20(22)31-27(36)32(24)11-9-15-6-3-4-10-29-15/h3-8,10,12,37H,2,9,11,13-14H2,1H3,(H,31,36)/t28-/m0/s1
InChIKeyVSSFEBBTACJBEL-NDEPHWFRSA-N
MW509.52 g/mol
LogP3.07
Rot. Bonds4

About (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione

(10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione (PubChem CID 21054611) has the molecular formula C28H23N5O5 and a molecular weight of 509.52 g/mol. Its IUPAC name is (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione.

Molecular Properties

Compound Name(10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione
PubChem CID21054611
Molecular FormulaC28H23N5O5
Molecular Weight509.52 g/mol
Exact Mass509.17
IUPAC Name(10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccccn1)C(=O)N3
InChIInChI=1S/C28H23N5O5/c1-2-28(37)18-12-21-23-16(13-33(21)25(34)17(18)14-38-26(28)35)24-22-19(30-23)7-5-8-20(22)31-27(36)32(24)11-9-15-6-3-4-10-29-15/h3-8,10,12,37H,2,9,11,13-14H2,1H3,(H,31,36)/t28-/m0/s1
InChIKeyVSSFEBBTACJBEL-NDEPHWFRSA-N
XLogP3.07
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione?
The IUPAC name of (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione (CID 21054611) is (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione.
What is the SMILES notation for (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione?
The canonical SMILES for (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCc1ccccn1)C(=O)N3.
What is the InChIKey of (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione?
The InChIKey is VSSFEBBTACJBEL-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H23N5O5/c1-2-28(37)18-12-21-23-16(13-33(21)25(34)17(18)14-38-26(28)35)24-22-19(30-23)7-5-8-20(22)31-27(36)32(24)11-9-15-6-3-4-10-29-15/h3-8,10,12,37H,2,9,11,13-14H2,1H3,(H,31,36)/t28-/m0/s1.
What are the key properties of (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione?
(10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione has a molecular weight of 509.52 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-ethyl-10-hydroxy-23-(2-pyridin-2-ylethyl)-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione is sourced from PubChem (CID 21054611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).