9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde

C44H56N6O5S — CID 144695609

IUPAC9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde
SMILESCc1ccc(Nc2cc3c(n(C)c2=O)CC(OS(C)(C)C(C)(C)C)Cc2c-3cccc2-n2ncc3cc(C(C)(C)C)ccc3c2=O)nc1.O=CN1CCOCC1
InChIInChI=1S/C39H47N5O3S.C5H9NO2/c1-24-14-17-35(40-22-24)42-32-21-31-29-12-11-13-33(44-36(45)28-16-15-26(38(2,3)4)18-25(28)23-41-44)30(29)19-27(20-34(31)43(8)37(32)46)47-48(9,10)39(5,6)7;7-5-6-1-3-8-4-2-6/h11-18,21-23,27H,19-20H2,1-10H3,(H,40,42);5H,1-4H2
InChIKeyKSQNPGDMZHPWQF-UHFFFAOYSA-N
MW781.04 g/mol
LogP7.23
Rot. Bonds6

About 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde

9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde (PubChem CID 144695609) has the molecular formula C44H56N6O5S and a molecular weight of 781.04 g/mol. Its IUPAC name is 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde.

Molecular Properties

Compound Name9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde
PubChem CID144695609
Molecular FormulaC44H56N6O5S
Molecular Weight781.04 g/mol
Exact Mass780.40
IUPAC Name9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde
SMILESCc1ccc(Nc2cc3c(n(C)c2=O)CC(OS(C)(C)C(C)(C)C)Cc2c-3cccc2-n2ncc3cc(C(C)(C)C)ccc3c2=O)nc1.O=CN1CCOCC1
InChIInChI=1S/C39H47N5O3S.C5H9NO2/c1-24-14-17-35(40-22-24)42-32-21-31-29-12-11-13-33(44-36(45)28-16-15-26(38(2,3)4)18-25(28)23-41-44)30(29)19-27(20-34(31)43(8)37(32)46)47-48(9,10)39(5,6)7;7-5-6-1-3-8-4-2-6/h11-18,21-23,27H,19-20H2,1-10H3,(H,40,42);5H,1-4H2
InChIKeyKSQNPGDMZHPWQF-UHFFFAOYSA-N
XLogP7.23
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.04
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde?
The IUPAC name of 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde (CID 144695609) is 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde.
What is the SMILES notation for 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde?
The canonical SMILES for 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde is Cc1ccc(Nc2cc3c(n(C)c2=O)CC(OS(C)(C)C(C)(C)C)Cc2c-3cccc2-n2ncc3cc(C(C)(C)C)ccc3c2=O)nc1.O=CN1CCOCC1.
What is the InChIKey of 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde?
The InChIKey is KSQNPGDMZHPWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O3S.C5H9NO2/c1-24-14-17-35(40-22-24)42-32-21-31-29-12-11-13-33(44-36(45)28-16-15-26(38(2,3)4)18-25(28)23-41-44)30(29)19-27(20-34(31)43(8)37(32)46)47-48(9,10)39(5,6)7;7-5-6-1-3-8-4-2-6/h11-18,21-23,27H,19-20H2,1-10H3,(H,40,42);5H,1-4H2.
What are the key properties of 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde?
9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde has a molecular weight of 781.04 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-12-(6-tert-butyl-1-oxophthalazin-2-yl)-6-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one;morpholine-4-carbaldehyde is sourced from PubChem (CID 144695609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).