(10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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

C31H35N5O5 — CID 131922156

IUPAC(10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)c3n[nH]c4c3CCC4)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C31H35N5O5/c1-2-35-18-28(37)32-26-17-36(31(39)30-24-10-5-11-25(24)33-34-30)13-12-27(26)40-19-21-7-4-9-23(15-21)41-22-8-3-6-20(14-22)16-29(35)38/h3-4,6-9,14-15,26-27H,2,5,10-13,16-19H2,1H3,(H,32,37)(H,33,34)/t26-,27-/m0/s1
InChIKeyIESQFECYMPFZLT-SVBPBHIXSA-N
MW557.65 g/mol
LogP3.01
Rot. Bonds2

About (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 131922156) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 CID131922156
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name(10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)c3n[nH]c4c3CCC4)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O
InChIInChI=1S/C31H35N5O5/c1-2-35-18-28(37)32-26-17-36(31(39)30-24-10-5-11-25(24)33-34-30)13-12-27(26)40-19-21-7-4-9-23(15-21)41-22-8-3-6-20(14-22)16-29(35)38/h3-4,6-9,14-15,26-27H,2,5,10-13,16-19H2,1H3,(H,32,37)(H,33,34)/t26-,27-/m0/s1
InChIKeyIESQFECYMPFZLT-SVBPBHIXSA-N
XLogP3.01
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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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Related Compounds

(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
(10S,15S)-19-ethyl-13-[4-(2-hydroxyethylsulfanyl)benzoyl]-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 131921837
(10S,15S)-19-ethyl-13-(4-fluorobenzoyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131912937
(10R,15S)-13-[3-[(dimethylamino)methyl]benzoyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131892772
(10R,15S)-13-(1,5-dimethylpyrazole-3-carbonyl)-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131944304
(10S,15S)-13-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-19-(3-hydroxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131945146
(10R,15S)-19-methyl-13-(4,4,4-trifluorobutanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131904125
2,3-dimethyl-5-[(10R,15S)-19-methyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-13-carbonyl]benzenesulfonamide
CID 131914333
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10R,15S)-13-[1-(2-hydroxyethyl)benzimidazole-5-carbonyl]-19-methyl-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131948588
(10S,15S)-19-ethyl-13-(2-methylimidazo[1,2-a]pyridine-8-carbonyl)-23-propan-2-yloxy-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131921102
(4aS,9aS)-4-propan-2-yl-7-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 110127022

Frequently Asked Questions

What is the IUPAC name of (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 131922156) is (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)c3n[nH]c4c3CCC4)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O.
What is the InChIKey of (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 IESQFECYMPFZLT-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-2-35-18-28(37)32-26-17-36(31(39)30-24-10-5-11-25(24)33-34-30)13-12-27(26)40-19-21-7-4-9-23(15-21)41-22-8-3-6-20(14-22)16-29(35)38/h3-4,6-9,14-15,26-27H,2,5,10-13,16-19H2,1H3,(H,32,37)(H,33,34)/t26-,27-/m0/s1.
What are the key properties of (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 557.65 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-19-ethyl-13-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-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 131922156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).