(5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone

C26H35ClN4O5 — CID 10075317

IUPAC(5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone
SMILESO=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1
InChIInChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1
InChIKeyZKEXKWQUJJJULZ-GBXCKJPGSA-N
MW519.04 g/mol
LogP2.30
Rot. Bonds1

About (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone

(5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone (PubChem CID 10075317) has the molecular formula C26H35ClN4O5 and a molecular weight of 519.04 g/mol. Its IUPAC name is (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone.

Molecular Properties

Compound Name(5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone
PubChem CID10075317
Molecular FormulaC26H35ClN4O5
Molecular Weight519.04 g/mol
Exact Mass518.23
IUPAC Name(5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone
SMILESO=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1
InChIInChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1
InChIKeyZKEXKWQUJJJULZ-GBXCKJPGSA-N
XLogP2.30
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone?
The IUPAC name of (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone (CID 10075317) is (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone.
What is the SMILES notation for (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone?
The canonical SMILES for (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone is O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCN1.
What is the InChIKey of (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone?
The InChIKey is ZKEXKWQUJJJULZ-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H35ClN4O5/c27-19-10-11-21-18(14-19)15-29-25(34)20-8-5-13-31(20)26(35)24(17-6-2-1-3-7-17)30-22(32)9-4-12-28-23(33)16-36-21/h10-11,14,17,20,24H,1-9,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,32)/t20-,24+/m0/s1.
What are the key properties of (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone?
(5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone has a molecular weight of 519.04 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11R)-24-chloro-11-cyclohexyl-20-oxa-3,9,12,17-tetrazatricyclo[19.4.0.05,9]pentacosa-1(21),22,24-triene-4,10,13,18-tetrone is sourced from PubChem (CID 10075317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).