(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene

C27H31N5O — CID 16739811

IUPAC(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2cc(N3CCCC3)nc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C27H31N5O/c1-31-13-3-2-6-16-33-24-12-8-10-22(18-24)25-19-26(32-14-4-5-15-32)30-27(29-25)28-23-11-7-9-21(17-23)20-31/h2-3,7-12,17-19H,4-6,13-16,20H2,1H3,(H,28,29,30)/b3-2-
InChIKeyLKYBNWASGDSVOP-IHWYPQMZSA-N
MW441.58 g/mol
LogP5.26
Rot. Bonds1

About (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene

(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene (PubChem CID 16739811) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene.

Molecular Properties

Compound Name(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene
PubChem CID16739811
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC Name(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene
SMILESCN1C/C=C\CCOc2cccc(c2)-c2cc(N3CCCC3)nc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C27H31N5O/c1-31-13-3-2-6-16-33-24-12-8-10-22(18-24)25-19-26(32-14-4-5-15-32)30-27(29-25)28-23-11-7-9-21(17-23)20-31/h2-3,7-12,17-19H,4-6,13-16,20H2,1H3,(H,28,29,30)/b3-2-
InChIKeyLKYBNWASGDSVOP-IHWYPQMZSA-N
XLogP5.26
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene?
The IUPAC name of (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene (CID 16739811) is (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene.
What is the SMILES notation for (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene?
The canonical SMILES for (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene is CN1C/C=C\CCOc2cccc(c2)-c2cc(N3CCCC3)nc(n2)Nc2cccc(c2)C1.
What is the InChIKey of (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene?
The InChIKey is LKYBNWASGDSVOP-IHWYPQMZSA-N. The full InChI is InChI=1S/C27H31N5O/c1-31-13-3-2-6-16-33-24-12-8-10-22(18-24)25-19-26(32-14-4-5-15-32)30-27(29-25)28-23-11-7-9-21(17-23)20-31/h2-3,7-12,17-19H,4-6,13-16,20H2,1H3,(H,28,29,30)/b3-2-.
What are the key properties of (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene?
(16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene has a molecular weight of 441.58 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-methyl-4-pyrrolidin-1-yl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene is sourced from PubChem (CID 16739811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).