(10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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

C26H30N4O3 — CID 143529027

IUPAC(10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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
SMILESC=CC(=C)[C@@H]1c2[nH]c3ccc(OC)cc3c2C[C@@]2(C)C(=O)N(CCCN3CC=CC3)C(=O)N12
InChIInChI=1S/C26H30N4O3/c1-5-17(2)23-22-20(19-15-18(33-4)9-10-21(19)27-22)16-26(3)24(31)29(25(32)30(23)26)14-8-13-28-11-6-7-12-28/h5-7,9-10,15,23,27H,1-2,8,11-14,16H2,3-4H3/t23-,26+/m1/s1
InChIKeyLFIXOCCYYSXKHK-BVAGGSTKSA-N
MW446.55 g/mol
LogP3.80
Rot. Bonds7

About (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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

(10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 143529027) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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(10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 CID143529027
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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
SMILESC=CC(=C)[C@@H]1c2[nH]c3ccc(OC)cc3c2C[C@@]2(C)C(=O)N(CCCN3CC=CC3)C(=O)N12
InChIInChI=1S/C26H30N4O3/c1-5-17(2)23-22-20(19-15-18(33-4)9-10-21(19)27-22)16-26(3)24(31)29(25(32)30(23)26)14-8-13-28-11-6-7-12-28/h5-7,9-10,15,23,27H,1-2,8,11-14,16H2,3-4H3/t23-,26+/m1/s1
InChIKeyLFIXOCCYYSXKHK-BVAGGSTKSA-N
XLogP3.80
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 143529027) is (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 C=CC(=C)[C@@H]1c2[nH]c3ccc(OC)cc3c2C[C@@]2(C)C(=O)N(CCCN3CC=CC3)C(=O)N12.
What is the InChIKey of (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 LFIXOCCYYSXKHK-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-5-17(2)23-22-20(19-15-18(33-4)9-10-21(19)27-22)16-26(3)24(31)29(25(32)30(23)26)14-8-13-28-11-6-7-12-28/h5-7,9-10,15,23,27H,1-2,8,11-14,16H2,3-4H3/t23-,26+/m1/s1.
What are the key properties of (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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?
(10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 446.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)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 143529027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).