(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one

C38H50N4O2 — CID 144600792

IUPAC(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one
SMILESC=N/C1=C\c2[nH]c(c(C(C)OCCCCCC)c2C)/C=c2\[nH]/c(c(CC)c2C)=C\C2=NC3=C(CC(=O)C3=C2C)C[C@@H](C)C1C
InChIInChI=1S/C38H50N4O2/c1-10-12-13-14-15-44-26(8)36-24(6)31-18-29(39-9)22(4)21(3)16-27-17-35(43)37-25(7)32(42-38(27)37)19-33-28(11-2)23(5)30(40-33)20-34(36)41-31/h18-22,26,40-41H,9-17H2,1-8H3/b29-18-,30-20-,33-19-/t21-,22?,26?/m1/s1
InChIKeyMUNXHLHEHIYOSH-DAGMQVMBSA-N
MW594.84 g/mol
LogP7.50
Rot. Bonds9

About (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one

(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one (PubChem CID 144600792) has the molecular formula C38H50N4O2 and a molecular weight of 594.84 g/mol. Its IUPAC name is (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one.

Molecular Properties

Compound Name(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one
PubChem CID144600792
Molecular FormulaC38H50N4O2
Molecular Weight594.84 g/mol
Exact Mass594.39
IUPAC Name(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one
SMILESC=N/C1=C\c2[nH]c(c(C(C)OCCCCCC)c2C)/C=c2\[nH]/c(c(CC)c2C)=C\C2=NC3=C(CC(=O)C3=C2C)C[C@@H](C)C1C
InChIInChI=1S/C38H50N4O2/c1-10-12-13-14-15-44-26(8)36-24(6)31-18-29(39-9)22(4)21(3)16-27-17-35(43)37-25(7)32(42-38(27)37)19-33-28(11-2)23(5)30(40-33)20-34(36)41-31/h18-22,26,40-41H,9-17H2,1-8H3/b29-18-,30-20-,33-19-/t21-,22?,26?/m1/s1
InChIKeyMUNXHLHEHIYOSH-DAGMQVMBSA-N
XLogP7.50
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
The IUPAC name of (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one (CID 144600792) is (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one.
What is the SMILES notation for (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
The canonical SMILES for (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one is C=N/C1=C\c2[nH]c(c(C(C)OCCCCCC)c2C)/C=c2\[nH]/c(c(CC)c2C)=C\C2=NC3=C(CC(=O)C3=C2C)C[C@@H](C)C1C.
What is the InChIKey of (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
The InChIKey is MUNXHLHEHIYOSH-DAGMQVMBSA-N. The full InChI is InChI=1S/C38H50N4O2/c1-10-12-13-14-15-44-26(8)36-24(6)31-18-29(39-9)22(4)21(3)16-27-17-35(43)37-25(7)32(42-38(27)37)19-33-28(11-2)23(5)30(40-33)20-34(36)41-31/h18-22,26,40-41H,9-17H2,1-8H3/b29-18-,30-20-,33-19-/t21-,22?,26?/m1/s1.
What are the key properties of (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one?
(1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one has a molecular weight of 594.84 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,11R,13Z,19Z)-22-ethyl-17-(1-hexoxyethyl)-11,12,16,21,25-pentamethyl-13-(methylideneamino)-4,23,24-triazapentacyclo[18.2.1.13,6.115,18.05,9]pentacosa-1,3,5(9),6(25),13,15,17,19,21-nonaen-7-one is sourced from PubChem (CID 144600792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).