(12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one

C29H33N7O3 — CID 134131077

IUPAC(12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one
SMILESCc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCCO2
InChIInChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2-3,7-11,14-16,20H,4-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b3-2+
InChIKeyOSLSJEGJCLYVFN-NSCUHMNNSA-N
MW527.63 g/mol
LogP3.89
Rot. Bonds2

About (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one

(12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one (PubChem CID 134131077) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one.

Molecular Properties

Compound Name(12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one
PubChem CID134131077
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC Name(12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one
SMILESCc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCCO2
InChIInChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2-3,7-11,14-16,20H,4-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b3-2+
InChIKeyOSLSJEGJCLYVFN-NSCUHMNNSA-N
XLogP3.89
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one?
The IUPAC name of (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one (CID 134131077) is (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one.
What is the SMILES notation for (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one?
The canonical SMILES for (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one is Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCC/C=C/CCCO2.
What is the InChIKey of (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one?
The InChIKey is OSLSJEGJCLYVFN-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2-3,7-11,14-16,20H,4-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b3-2+.
What are the key properties of (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one?
(12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one has a molecular weight of 527.63 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-20-amino-22-methyl-6-(pyrazol-1-ylmethyl)-9,17-dioxa-1,21,25,29-tetrazatetracyclo[25.2.1.03,8.018,23]triaconta-3(8),4,6,12,18,20,22,27(30),28-nonaen-26-one is sourced from PubChem (CID 134131077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).