(15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C27H32N4O4 — CID 143529046

IUPAC(15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCNCCO)C(=O)N1C3Cc1ccccc1
InChIInChI=1S/C27H32N4O4/c1-27-17-21-20-16-19(35-2)9-10-22(20)29-24(21)23(15-18-7-4-3-5-8-18)31(27)26(34)30(25(27)33)13-6-11-28-12-14-32/h3-5,7-10,16,23,28-29,32H,6,11-15,17H2,1-2H3/t23?,27-/m0/s1
InChIKeyXNCWWBLTPQXPIR-JVHFYALYSA-N
MW476.58 g/mol
LogP3.01
Rot. Bonds9

About (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

(15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 143529046) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name(15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID143529046
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCNCCO)C(=O)N1C3Cc1ccccc1
InChIInChI=1S/C27H32N4O4/c1-27-17-21-20-16-19(35-2)9-10-22(20)29-24(21)23(15-18-7-4-3-5-8-18)31(27)26(34)30(25(27)33)13-6-11-28-12-14-32/h3-5,7-10,16,23,28-29,32H,6,11-15,17H2,1-2H3/t23?,27-/m0/s1
InChIKeyXNCWWBLTPQXPIR-JVHFYALYSA-N
XLogP3.01
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 143529046) is (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is COc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCNCCO)C(=O)N1C3Cc1ccccc1.
What is the InChIKey of (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is XNCWWBLTPQXPIR-JVHFYALYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-27-17-21-20-16-19(35-2)9-10-22(20)29-24(21)23(15-18-7-4-3-5-8-18)31(27)26(34)30(25(27)33)13-6-11-28-12-14-32/h3-5,7-10,16,23,28-29,32H,6,11-15,17H2,1-2H3/t23?,27-/m0/s1.
What are the key properties of (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
(15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 476.58 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-10-benzyl-13-[3-(2-hydroxyethylamino)propyl]-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 143529046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).