(10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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

C30H35N5O5 — CID 131907169

About (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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 131907169) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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: 131907169
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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(C(=O)CCc3n[nH]c(C)c3C)C[C@@H]1NC(=O)CN(C)C2=O
• InChI: InChI=1S/C30H35N5O5/c1-18-8-9-22-13-26(18)40-23-7-5-6-21(12-23)17-39-27-15-35(14-25(27)31-28(36)16-34(4)30(22)38)29(37)11-10-24-19(2)20(3)32-33-24/h5-9,12-13,25,27H,10-11,14-17H2,1-4H3,(H,31,36)(H,32,33)/t25-,27-/m0/s1
• InChIKey: CRAWDGOISJCPRT-BDYUSTAISA-N
• XLogP: 3.06
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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 131907169) is (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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(C(=O)CCc3n[nH]c(C)c3C)C[C@@H]1NC(=O)CN(C)C2=O.

What is the InChIKey of (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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 CRAWDGOISJCPRT-BDYUSTAISA-N. The full InChI is InChI=1S/C30H35N5O5/c1-18-8-9-22-13-26(18)40-23-7-5-6-21(12-23)17-39-27-15-35(14-25(27)31-28(36)16-34(4)30(22)38)29(37)11-10-24-19(2)20(3)32-33-24/h5-9,12-13,25,27H,10-11,14-17H2,1-4H3,(H,31,36)(H,32,33)/t25-,27-/m0/s1.

What are the key properties of (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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 545.64 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-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 131907169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).