(10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

C33H40N4O5 — CID 131936142

About (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

(10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (PubChem CID 131936142) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

Molecular Properties

• Compound Name: (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
• PubChem CID: 131936142
• Molecular Formula: C33H40N4O5
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.30
• IUPAC Name: (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
• SMILES: Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3ccccc3OCCN(C)C)C[C@@H]1NC(=O)CN(C)C2=O
• InChI: InChI=1S/C33H40N4O5/c1-23-12-13-25-17-30(23)42-27-10-7-8-24(16-27)22-41-31-20-37(19-28(31)34-32(38)21-36(4)33(25)39)18-26-9-5-6-11-29(26)40-15-14-35(2)3/h5-13,16-17,28,31H,14-15,18-22H2,1-4H3,(H,34,38)/t28-,31-/m0/s1
• InChIKey: HFDVXGYVSKMXAV-IZEXYCQBSA-N
• XLogP: 3.70
• TPSA: 83.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The IUPAC name of (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (CID 131936142) is (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

What is the SMILES notation for (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The canonical SMILES for (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3ccccc3OCCN(C)C)C[C@@H]1NC(=O)CN(C)C2=O.

What is the InChIKey of (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

The InChIKey is HFDVXGYVSKMXAV-IZEXYCQBSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-23-12-13-25-17-30(23)42-27-10-7-8-24(16-27)22-41-31-20-37(19-28(31)34-32(38)21-36(4)33(25)39)18-26-9-5-6-11-29(26)40-15-14-35(2)3/h5-13,16-17,28,31H,14-15,18-22H2,1-4H3,(H,34,38)/t28-,31-/m0/s1.

What are the key properties of (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?

(10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione has a molecular weight of 572.71 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is sourced from PubChem (CID 131936142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).