(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen

C30H39N5O2 — CID 143464432

IUPAC(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen
SMILESCC1/C=C\CN(C)Cc2cc(ccc2N2CCOCC2)NC2=NC=CCC(=N2)C2=CC(=CCC=C2)OC1.[H][H]
InChIInChI=1S/C30H37N5O2.H2/c1-23-7-6-14-34(2)21-25-19-26(11-12-29(25)35-15-17-36-18-16-35)32-30-31-13-5-10-28(33-30)24-8-3-4-9-27(20-24)37-22-23;/h3,5-9,11-13,19-20,23H,4,10,14-18,21-22H2,1-2H3,(H,31,32);1H/b7-6-;
InChIKeyLQPWVXMMXZAJMU-NAFXZHHSSA-N
MW501.68 g/mol
LogP5.32
Rot. Bonds1

About (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen

(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen (PubChem CID 143464432) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen.

Molecular Properties

Compound Name(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen
PubChem CID143464432
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC Name(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen
SMILESCC1/C=C\CN(C)Cc2cc(ccc2N2CCOCC2)NC2=NC=CCC(=N2)C2=CC(=CCC=C2)OC1.[H][H]
InChIInChI=1S/C30H37N5O2.H2/c1-23-7-6-14-34(2)21-25-19-26(11-12-29(25)35-15-17-36-18-16-35)32-30-31-13-5-10-28(33-30)24-8-3-4-9-27(20-24)37-22-23;/h3,5-9,11-13,19-20,23H,4,10,14-18,21-22H2,1-2H3,(H,31,32);1H/b7-6-;
InChIKeyLQPWVXMMXZAJMU-NAFXZHHSSA-N
XLogP5.32
TPSA61.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen?
The IUPAC name of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen (CID 143464432) is (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen.
What is the SMILES notation for (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen?
The canonical SMILES for (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen is CC1/C=C\CN(C)Cc2cc(ccc2N2CCOCC2)NC2=NC=CCC(=N2)C2=CC(=CCC=C2)OC1.[H][H].
What is the InChIKey of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen?
The InChIKey is LQPWVXMMXZAJMU-NAFXZHHSSA-N. The full InChI is InChI=1S/C30H37N5O2.H2/c1-23-7-6-14-34(2)21-25-19-26(11-12-29(25)35-15-17-36-18-16-35)32-30-31-13-5-10-28(33-30)24-8-3-4-9-27(20-24)37-22-23;/h3,5-9,11-13,19-20,23H,4,10,14-18,21-22H2,1-2H3,(H,31,32);1H/b7-6-;.
What are the key properties of (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen?
(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen has a molecular weight of 501.68 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen is sourced from PubChem (CID 143464432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).