(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C39H56N4O2 — CID 164615086

IUPAC(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(N(C)C)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H56N4O2/c1-24(2)27-16-19-39(34(44)45)21-20-37(6)28(32(27)39)14-15-31-36(5)22-29-33(35(3,4)30(36)17-18-38(31,37)7)43(41-40-29)23-25-10-12-26(13-11-25)42(8)9/h10-13,27-28,30-32H,1,14-23H2,2-9H3,(H,44,45)/t27-,28+,30-,31+,32+,36-,37+,38+,39-/m0/s1
InChIKeySTWPMXFZYKQHHJ-HGMWRCMSSA-N
MW612.90 g/mol
LogP8.15
Rot. Bonds5

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 164615086) has the molecular formula C39H56N4O2 and a molecular weight of 612.90 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
PubChem CID164615086
Molecular FormulaC39H56N4O2
Molecular Weight612.90 g/mol
Exact Mass612.44
IUPAC Name(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(N(C)C)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C39H56N4O2/c1-24(2)27-16-19-39(34(44)45)21-20-37(6)28(32(27)39)14-15-31-36(5)22-29-33(35(3,4)30(36)17-18-38(31,37)7)43(41-40-29)23-25-10-12-26(13-11-25)42(8)9/h10-13,27-28,30-32H,1,14-23H2,2-9H3,(H,44,45)/t27-,28+,30-,31+,32+,36-,37+,38+,39-/m0/s1
InChIKeySTWPMXFZYKQHHJ-HGMWRCMSSA-N
XLogP8.15
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.90
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 164615086) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.
What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(N(C)C)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
The InChIKey is STWPMXFZYKQHHJ-HGMWRCMSSA-N. The full InChI is InChI=1S/C39H56N4O2/c1-24(2)27-16-19-39(34(44)45)21-20-37(6)28(32(27)39)14-15-31-36(5)22-29-33(35(3,4)30(36)17-18-38(31,37)7)43(41-40-29)23-25-10-12-26(13-11-25)42(8)9/h10-13,27-28,30-32H,1,14-23H2,2-9H3,(H,44,45)/t27-,28+,30-,31+,32+,36-,37+,38+,39-/m0/s1.
What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 612.90 g/mol, XLogP of 8.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-7-[[4-(dimethylamino)phenyl]methyl]-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 164615086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).