(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione

C30H34ClN5O5 — CID 131928187

IUPAC(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3nn(C)c(C)c3Cl)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C30H34ClN5O5/c1-4-35-17-26(37)32-24-16-36(30(39)29-28(31)19(2)34(3)33-29)12-11-25(24)40-18-21-8-6-10-23(14-21)41-22-9-5-7-20(13-22)15-27(35)38/h5-10,13-14,24-25H,4,11-12,15-18H2,1-3H3,(H,32,37)/t24-,25-/m0/s1
InChIKeyYVIOCRURENIMFO-DQEYMECFSA-N
MW580.09 g/mol
LogP3.49
Rot. Bonds2

About (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione

(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione (PubChem CID 131928187) has the molecular formula C30H34ClN5O5 and a molecular weight of 580.09 g/mol. Its IUPAC name is (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione.

Molecular Properties

Compound Name(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
PubChem CID131928187
Molecular FormulaC30H34ClN5O5
Molecular Weight580.09 g/mol
Exact Mass579.22
IUPAC Name(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione
SMILESCCN1CC(=O)N[C@H]2CN(C(=O)c3nn(C)c(C)c3Cl)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C30H34ClN5O5/c1-4-35-17-26(37)32-24-16-36(30(39)29-28(31)19(2)34(3)33-29)12-11-25(24)40-18-21-8-6-10-23(14-21)41-22-9-5-7-20(13-22)15-27(35)38/h5-10,13-14,24-25H,4,11-12,15-18H2,1-3H3,(H,32,37)/t24-,25-/m0/s1
InChIKeyYVIOCRURENIMFO-DQEYMECFSA-N
XLogP3.49
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.09
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The IUPAC name of (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione (CID 131928187) is (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione.
What is the SMILES notation for (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The canonical SMILES for (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione is CCN1CC(=O)N[C@H]2CN(C(=O)c3nn(C)c(C)c3Cl)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O.
What is the InChIKey of (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
The InChIKey is YVIOCRURENIMFO-DQEYMECFSA-N. The full InChI is InChI=1S/C30H34ClN5O5/c1-4-35-17-26(37)32-24-16-36(30(39)29-28(31)19(2)34(3)33-29)12-11-25(24)40-18-21-8-6-10-23(14-21)41-22-9-5-7-20(13-22)15-27(35)38/h5-10,13-14,24-25H,4,11-12,15-18H2,1-3H3,(H,32,37)/t24-,25-/m0/s1.
What are the key properties of (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione?
(10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione has a molecular weight of 580.09 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-19-ethyl-2,9-dioxa-13,16,19-triazatetracyclo[20.3.1.13,7.010,15]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-17,20-dione is sourced from PubChem (CID 131928187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).