(10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

C31H38ClN5O6 — CID 131893280

About (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

(10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (PubChem CID 131893280) has the molecular formula C31H38ClN5O6 and a molecular weight of 612.13 g/mol. Its IUPAC name is (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.

Molecular Properties

• Compound Name: (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
• PubChem CID: 131893280
• Molecular Formula: C31H38ClN5O6
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.25
• IUPAC Name: (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
• SMILES: COCCN1CC(=O)N[C@H]2CN(Cc3n[nH]c(C)c3Cl)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
• InChI: InChI=1S/C31H38ClN5O6/c1-20-31(32)25(35-34-20)16-36-15-24-28(17-36)42-19-22-5-4-6-23(13-22)43-27-14-21(7-9-26(27)41-3)8-10-30(39)37(11-12-40-2)18-29(38)33-24/h4-7,9,13-14,24,28H,8,10-12,15-19H2,1-3H3,(H,33,38)(H,34,35)/t24-,28-/m0/s1
• InChIKey: HRNFVIDWKHVDJZ-CUBQBAPOSA-N
• XLogP: 3.48
• TPSA: 118.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.13
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

The IUPAC name of (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (CID 131893280) is (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.

What is the SMILES notation for (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

The canonical SMILES for (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is COCCN1CC(=O)N[C@H]2CN(Cc3n[nH]c(C)c3Cl)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.

What is the InChIKey of (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

The InChIKey is HRNFVIDWKHVDJZ-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H38ClN5O6/c1-20-31(32)25(35-34-20)16-36-15-24-28(17-36)42-19-22-5-4-6-23(13-22)43-27-14-21(7-9-26(27)41-3)8-10-30(39)37(11-12-40-2)18-29(38)33-24/h4-7,9,13-14,24,28H,8,10-12,15-19H2,1-3H3,(H,33,38)(H,34,35)/t24-,28-/m0/s1.

What are the key properties of (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?

(10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione has a molecular weight of 612.13 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is sourced from PubChem (CID 131893280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).