(10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
C32H41ClN6O5 — CID 162627953
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
SMILESCOc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCCc1ccc(Cl)cc1)CCCNC2=O
InChIInChI=1S/C32H41ClN6O5/c1-21(2)30-31-35-22(3)37-39(31)17-18-44-27-19-24(11-14-26(27)43-4)32(42)34-15-6-16-38(20-28(40)36-30)29(41)8-5-7-23-9-12-25(33)13-10-23/h9-14,19,21,30H,5-8,15-18,20H2,1-4H3,(H,34,42)(H,36,40)/t30-/m0/s1
InChIKeyKUPPMWKBPSYJBI-PMERELPUSA-N
MW625.17 g/mol
LogP4.13
Rot. Bonds6
About (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
(10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (PubChem CID 162627953) has the molecular formula C32H41ClN6O5 and a molecular weight of 625.17 g/mol. Its IUPAC name is (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.
Molecular Properties
| Compound Name | (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione |
|---|---|
| PubChem CID | 162627953 |
| Molecular Formula | C32H41ClN6O5 |
| Molecular Weight | 625.17 g/mol |
| Exact Mass | 624.28 |
| IUPAC Name | (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione |
| SMILES | COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCCc1ccc(Cl)cc1)CCCNC2=O |
| InChI | InChI=1S/C32H41ClN6O5/c1-21(2)30-31-35-22(3)37-39(31)17-18-44-27-19-24(11-14-26(27)43-4)32(42)34-15-6-16-38(20-28(40)36-30)29(41)8-5-7-23-9-12-25(33)13-10-23/h9-14,19,21,30H,5-8,15-18,20H2,1-4H3,(H,34,42)(H,36,40)/t30-/m0/s1 |
| InChIKey | KUPPMWKBPSYJBI-PMERELPUSA-N |
| XLogP | 4.13 |
| TPSA | 127.68 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 625.17 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The IUPAC name of (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione (CID 162627953) is (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione.
What is the SMILES notation for (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The canonical SMILES for (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is COc1ccc2cc1OCCn1nc(C)nc1[C@H](C(C)C)NC(=O)CN(C(=O)CCCc1ccc(Cl)cc1)CCCNC2=O.
What is the InChIKey of (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
The InChIKey is KUPPMWKBPSYJBI-PMERELPUSA-N. The full InChI is InChI=1S/C32H41ClN6O5/c1-21(2)30-31-35-22(3)37-39(31)17-18-44-27-19-24(11-14-26(27)43-4)32(42)34-15-6-16-38(20-28(40)36-30)29(41)8-5-7-23-9-12-25(33)13-10-23/h9-14,19,21,30H,5-8,15-18,20H2,1-4H3,(H,34,42)(H,36,40)/t30-/m0/s1.
What are the key properties of (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione?
(10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione has a molecular weight of 625.17 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-14-[4-(4-chlorophenyl)butanoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione is sourced from PubChem (CID 162627953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162627953 — identifiers, structure, computed properties (public domain)
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