(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C36H41N9O5 — CID 72695004

IUPAC(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CCn2cc(-c3ccccn3)nn2)NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C36H41N9O5/c1-22-33(47)45-16-7-9-30(42-45)34(48)50-23(2)24-10-11-25-20-38-27(19-26(25)18-24)12-14-36(3,4)35(49)40-29(32(46)39-22)13-17-44-21-31(41-43-44)28-8-5-6-15-37-28/h5-6,8,10-12,14-15,18-23,29-30,42H,7,9,13,16-17H2,1-4H3,(H,39,46)(H,40,49)/b14-12+/t22-,23+,29-,30-/m0/s1
InChIKeyXBBUPRRUQYYXNK-UDBQWSGPSA-N
MW679.78 g/mol
LogP3.12
Rot. Bonds4

About (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 72695004) has the molecular formula C36H41N9O5 and a molecular weight of 679.78 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID72695004
Molecular FormulaC36H41N9O5
Molecular Weight679.78 g/mol
Exact Mass679.32
IUPAC Name(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](CCn2cc(-c3ccccn3)nn2)NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C36H41N9O5/c1-22-33(47)45-16-7-9-30(42-45)34(48)50-23(2)24-10-11-25-20-38-27(19-26(25)18-24)12-14-36(3,4)35(49)40-29(32(46)39-22)13-17-44-21-31(41-43-44)28-8-5-6-15-37-28/h5-6,8,10-12,14-15,18-23,29-30,42H,7,9,13,16-17H2,1-4H3,(H,39,46)(H,40,49)/b14-12+/t22-,23+,29-,30-/m0/s1
InChIKeyXBBUPRRUQYYXNK-UDBQWSGPSA-N
XLogP3.12
TPSA173.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 72695004) is (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](CCn2cc(-c3ccccn3)nn2)NC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is XBBUPRRUQYYXNK-UDBQWSGPSA-N. The full InChI is InChI=1S/C36H41N9O5/c1-22-33(47)45-16-7-9-30(42-45)34(48)50-23(2)24-10-11-25-20-38-27(19-26(25)18-24)12-14-36(3,4)35(49)40-29(32(46)39-22)13-17-44-21-31(41-43-44)28-8-5-6-15-37-28/h5-6,8,10-12,14-15,18-23,29-30,42H,7,9,13,16-17H2,1-4H3,(H,39,46)(H,40,49)/b14-12+/t22-,23+,29-,30-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 679.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72695004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).