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

C28H31N5O6 — CID 131891327

IUPAC4-[[(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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3cn[nH]c3C(=O)O)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C28H31N5O6/c1-17-6-7-19-11-24(17)39-21-5-3-4-18(10-21)16-38-23-8-9-33(13-20-12-29-31-26(20)28(36)37)14-22(23)30-25(34)15-32(2)27(19)35/h3-7,10-12,22-23H,8-9,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,36,37)/t22-,23+/m0/s1
InChIKeyQLDDZUXARJYHIQ-XZOQPEGZSA-N
MW533.59 g/mol
LogP2.57
Rot. Bonds3

About 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

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 (PubChem CID 131891327) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID131891327
Molecular FormulaC28H31N5O6
Molecular Weight533.59 g/mol
Exact Mass533.23
IUPAC Name4-[[(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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3cn[nH]c3C(=O)O)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C28H31N5O6/c1-17-6-7-19-11-24(17)39-21-5-3-4-18(10-21)16-38-23-8-9-33(13-20-12-29-31-26(20)28(36)37)14-22(23)30-25(34)15-32(2)27(19)35/h3-7,10-12,22-23H,8-9,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,36,37)/t22-,23+/m0/s1
InChIKeyQLDDZUXARJYHIQ-XZOQPEGZSA-N
XLogP2.57
TPSA137.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
(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)-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
(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
(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)-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
(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
(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-[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
(10S,14S)-12-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-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 131928468
(10S,14S)-12-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-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 131936142

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3cn[nH]c3C(=O)O)C[C@@H]1NC(=O)CN(C)C2=O.
What is the InChIKey of 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?
The InChIKey is QLDDZUXARJYHIQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-17-6-7-19-11-24(17)39-21-5-3-4-18(10-21)16-38-23-8-9-33(13-20-12-29-31-26(20)28(36)37)14-22(23)30-25(34)15-32(2)27(19)35/h3-7,10-12,22-23H,8-9,13-16H2,1-2H3,(H,29,31)(H,30,34)(H,36,37)/t22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 533.59 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131891327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).