(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

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).