12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene

C27H33N5O3 — CID 73317285

IUPAC12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
SMILESCN1CC=CCOCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIInChI=1S/C27H33N5O3/c1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32/h4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30)
InChIKeyRVBGHTGHDLQSCG-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.47
Rot. Bonds4

About 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene

12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene (PubChem CID 73317285) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene.

Molecular Properties

Compound Name12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
PubChem CID73317285
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
SMILESCN1CC=CCOCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1
InChIInChI=1S/C27H33N5O3/c1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32/h4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30)
InChIKeyRVBGHTGHDLQSCG-UHFFFAOYSA-N
XLogP4.47
TPSA75.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The IUPAC name of 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene (CID 73317285) is 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene.
What is the SMILES notation for 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The canonical SMILES for 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene is CN1CC=CCOCc2ccc(o2)-c2ccnc(n2)Nc2ccc(OCCN3CCCC3)c(c2)C1.
What is the InChIKey of 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
The InChIKey is RVBGHTGHDLQSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-31-12-4-5-16-33-20-23-7-9-26(35-23)24-10-11-28-27(30-24)29-22-6-8-25(21(18-22)19-31)34-17-15-32-13-2-3-14-32/h4-11,18H,2-3,12-17,19-20H2,1H3,(H,28,29,30).
What are the key properties of 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene?
12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene has a molecular weight of 475.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7,26-dioxa-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene is sourced from PubChem (CID 73317285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).