(4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

C27H28ClN5O6 — CID 131907073

About (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one

(4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (PubChem CID 131907073) has the molecular formula C27H28ClN5O6 and a molecular weight of 554.00 g/mol. Its IUPAC name is (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.

Molecular Properties

• Compound Name: (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
• PubChem CID: 131907073
• Molecular Formula: C27H28ClN5O6
• Molecular Weight: 554.00 g/mol
• Exact Mass: 553.17
• IUPAC Name: (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
• SMILES: O=C1N[C@H]2CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]2OCc2cn(nn2)CCCOc2cc1ccc2Cl
• InChI: InChI=1S/C27H28ClN5O6/c28-20-5-4-18-11-23(20)36-9-1-8-33-12-19(30-31-33)15-37-25-14-32(13-21(25)29-27(18)35)26(34)7-3-17-2-6-22-24(10-17)39-16-38-22/h2,4-6,10-12,21,25H,1,3,7-9,13-16H2,(H,29,35)/t21-,25-/m0/s1
• InChIKey: ORNFQJQAILPLBE-OFVILXPXSA-N
• XLogP: 2.60
• TPSA: 117.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.00
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?

The IUPAC name of (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one (CID 131907073) is (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one.

What is the SMILES notation for (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?

The canonical SMILES for (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is O=C1N[C@H]2CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]2OCc2cn(nn2)CCCOc2cc1ccc2Cl.

What is the InChIKey of (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?

The InChIKey is ORNFQJQAILPLBE-OFVILXPXSA-N. The full InChI is InChI=1S/C27H28ClN5O6/c28-20-5-4-18-11-23(20)36-9-1-8-33-12-19(30-31-33)15-37-25-14-32(13-21(25)29-27(18)35)26(34)7-3-17-2-6-22-24(10-17)39-16-38-22/h2,4-6,10-12,21,25H,1,3,7-9,13-16H2,(H,29,35)/t21-,25-/m0/s1.

What are the key properties of (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one?

(4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one has a molecular weight of 554.00 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S)-6-[3-(1,3-benzodioxol-5-yl)propanoyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one is sourced from PubChem (CID 131907073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).