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

C29H34N6O5 — CID 131939764

IUPAC2-[(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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(CC(=O)Nc3ccn(C)n3)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C29H34N6O5/c1-19-7-8-21-14-25(19)40-22-6-4-5-20(13-22)18-39-24-9-12-35(17-28(37)31-26-10-11-34(3)32-26)15-23(24)30-27(36)16-33(2)29(21)38/h4-8,10-11,13-14,23-24H,9,12,15-18H2,1-3H3,(H,30,36)(H,31,32,37)/t23-,24+/m0/s1
InChIKeyDLZKEETXXUILKY-BJKOFHAPSA-N
MW546.63 g/mol
LogP2.32
Rot. Bonds3

About 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

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 (PubChem CID 131939764) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID131939764
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Name2-[(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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(CC(=O)Nc3ccn(C)n3)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C29H34N6O5/c1-19-7-8-21-14-25(19)40-22-6-4-5-20(13-22)18-39-24-9-12-35(17-28(37)31-26-10-11-34(3)32-26)15-23(24)30-27(36)16-33(2)29(21)38/h4-8,10-11,13-14,23-24H,9,12,15-18H2,1-3H3,(H,30,36)(H,31,32,37)/t23-,24+/m0/s1
InChIKeyDLZKEETXXUILKY-BJKOFHAPSA-N
XLogP2.32
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(CC(=O)Nc3ccn(C)n3)C[C@@H]1NC(=O)CN(C)C2=O.
What is the InChIKey of 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?
The InChIKey is DLZKEETXXUILKY-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-19-7-8-21-14-25(19)40-22-6-4-5-20(13-22)18-39-24-9-12-35(17-28(37)31-26-10-11-34(3)32-26)15-23(24)30-27(36)16-33(2)29(21)38/h4-8,10-11,13-14,23-24H,9,12,15-18H2,1-3H3,(H,30,36)(H,31,32,37)/t23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 546.63 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131939764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).