(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C30H37N3O3 — CID 6573032

IUPAC(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCCCCOCCCN1CC(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C30H37N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24,31H,4-6,9,16-20H2,1-3H3/t24-,30+/m1/s1
InChIKeyLABLJNZYLBKZHT-HLADLETHSA-N
MW487.64 g/mol
LogP4.97
Rot. Bonds9

About (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 6573032) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID6573032
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCCCCOCCCN1CC(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C30H37N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24,31H,4-6,9,16-20H2,1-3H3/t24-,30+/m1/s1
InChIKeyLABLJNZYLBKZHT-HLADLETHSA-N
XLogP4.97
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,9S)-9-(4-bromophenyl)-4-(3-butoxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371896
(2S,9R)-9-(4-ethylphenyl)-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824347
2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4834697
(2S,9R)-2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573551
4-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4833661
(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573909
4-[(3-chlorophenyl)methyl]-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4835537
(2S,9R)-4-butyl-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573486
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-propan-2-yloxypropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371822
(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824292
9-(3-ethoxy-4-propoxyphenyl)-4-(5-hydroxypentyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836786
4-[(4-fluorophenyl)methyl]-9-(4-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4833936

Frequently Asked Questions

What is the IUPAC name of (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The IUPAC name of (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 6573032) is (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.
What is the SMILES notation for (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The canonical SMILES for (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CCCCOCCCN1CC(=O)N2C[C@H](c3ccc(CC)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O.
What is the InChIKey of (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is LABLJNZYLBKZHT-HLADLETHSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-4-6-17-36-18-9-16-32-20-26(34)33-19-24(22-14-12-21(5-2)13-15-22)27-23-10-7-8-11-25(23)31-28(27)30(33,3)29(32)35/h7-8,10-15,24,31H,4-6,9,16-20H2,1-3H3/t24-,30+/m1/s1.
What are the key properties of (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
(2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 487.64 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R)-4-(3-butoxypropyl)-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 6573032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).