(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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

C33H39N5O5 — CID 131919002

IUPAC(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cn[nH]c3C3CCCCC3)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C33H39N5O5/c1-21-11-12-24-16-29(21)43-25-10-6-7-22(15-25)20-42-28-13-14-38(18-27(28)35-30(39)19-37(2)32(24)40)33(41)26-17-34-36-31(26)23-8-4-3-5-9-23/h6-7,10-12,15-17,23,27-28H,3-5,8-9,13-14,18-20H2,1-2H3,(H,34,36)(H,35,39)/t27-,28+/m0/s1
InChIKeyDILHHOOYBVKGCS-WUFINQPMSA-N
MW585.71 g/mol
LogP4.56
Rot. Bonds2

About (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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

(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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 (PubChem CID 131919002) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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.

Molecular Properties

Compound Name(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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
PubChem CID131919002
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cn[nH]c3C3CCCCC3)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C33H39N5O5/c1-21-11-12-24-16-29(21)43-25-10-6-7-22(15-25)20-42-28-13-14-38(18-27(28)35-30(39)19-37(2)32(24)40)33(41)26-17-34-36-31(26)23-8-4-3-5-9-23/h6-7,10-12,15-17,23,27-28H,3-5,8-9,13-14,18-20H2,1-2H3,(H,34,36)(H,35,39)/t27-,28+/m0/s1
InChIKeyDILHHOOYBVKGCS-WUFINQPMSA-N
XLogP4.56
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.71
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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 with MolForge

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Related Compounds

(10S,14S)-12-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-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 131888977
4-[[(10R,15S)-19,24-dimethyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-13-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 131891327
(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-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 131932847
(10S,14S)-12-(2-cyclopentylacetyl)-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 131918151
(10S,14S)-18,23-dimethyl-12-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-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 131899489
(10S,14S)-12-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-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 131890356
(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-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 131950771
(10S,14S)-18,23-dimethyl-12-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-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 131924120
(10R,15S)-13-[3-(2-methoxyphenyl)propanoyl]-19,24-dimethyl-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 131947543
(10S,14S)-18,23-dimethyl-12-(1-methyl-4-phenylpiperidine-4-carbonyl)-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 131904712
2-[(10R,15S)-19,24-dimethyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-13-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 131939764
(10S,14S)-18,23-dimethyl-12-[3-(1-methylpiperidin-4-yl)propanoyl]-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 131950396

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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?
The IUPAC name of (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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 131919002) is (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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.
What is the SMILES notation for (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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?
The canonical SMILES for (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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 is Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cn[nH]c3C3CCCCC3)C[C@@H]1NC(=O)CN(C)C2=O.
What is the InChIKey of (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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?
The InChIKey is DILHHOOYBVKGCS-WUFINQPMSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-21-11-12-24-16-29(21)43-25-10-6-7-22(15-25)20-42-28-13-14-38(18-27(28)35-30(39)19-37(2)32(24)40)33(41)26-17-34-36-31(26)23-8-4-3-5-9-23/h6-7,10-12,15-17,23,27-28H,3-5,8-9,13-14,18-20H2,1-2H3,(H,34,36)(H,35,39)/t27-,28+/m0/s1.
What are the key properties of (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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?
(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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 has a molecular weight of 585.71 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-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 is sourced from PubChem (CID 131919002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).