(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione

C29H34N4O3 — CID 176564768

IUPAC(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
SMILESCC[C@@H]1c2cccc(c2)C(=O)N[C@@H]2c3cc(ccc3C[C@H]2O)/C=C\CC[C@]2(CC)CC(=O)N1C(N)=N2
InChIInChI=1S/C29H34N4O3/c1-3-23-20-9-7-10-21(15-20)27(36)31-26-22-14-18(11-12-19(22)16-24(26)34)8-5-6-13-29(4-2)17-25(35)33(23)28(30)32-29/h5,7-12,14-15,23-24,26,34H,3-4,6,13,16-17H2,1-2H3,(H2,30,32)(H,31,36)/b8-5-/t23-,24-,26-,29-/m1/s1
InChIKeyBYWPJOQQYQKGKA-RITUXHCBSA-N
MW486.62 g/mol
LogP4.03
Rot. Bonds2

About (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione

(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione (PubChem CID 176564768) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione.

Molecular Properties

Compound Name(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
PubChem CID176564768
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
SMILESCC[C@@H]1c2cccc(c2)C(=O)N[C@@H]2c3cc(ccc3C[C@H]2O)/C=C\CC[C@]2(CC)CC(=O)N1C(N)=N2
InChIInChI=1S/C29H34N4O3/c1-3-23-20-9-7-10-21(15-20)27(36)31-26-22-14-18(11-12-19(22)16-24(26)34)8-5-6-13-29(4-2)17-25(35)33(23)28(30)32-29/h5,7-12,14-15,23-24,26,34H,3-4,6,13,16-17H2,1-2H3,(H2,30,32)(H,31,36)/b8-5-/t23-,24-,26-,29-/m1/s1
InChIKeyBYWPJOQQYQKGKA-RITUXHCBSA-N
XLogP4.03
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
The IUPAC name of (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione (CID 176564768) is (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione.
What is the SMILES notation for (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
The canonical SMILES for (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione is CC[C@@H]1c2cccc(c2)C(=O)N[C@@H]2c3cc(ccc3C[C@H]2O)/C=C\CC[C@]2(CC)CC(=O)N1C(N)=N2.
What is the InChIKey of (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
The InChIKey is BYWPJOQQYQKGKA-RITUXHCBSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-3-23-20-9-7-10-21(15-20)27(36)31-26-22-14-18(11-12-19(22)16-24(26)34)8-5-6-13-29(4-2)17-25(35)33(23)28(30)32-29/h5,7-12,14-15,23-24,26,34H,3-4,6,13,16-17H2,1-2H3,(H2,30,32)(H,31,36)/b8-5-/t23-,24-,26-,29-/m1/s1.
What are the key properties of (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione?
(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione has a molecular weight of 486.62 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione is sourced from PubChem (CID 176564768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).