4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine

C31H28N2O — CID 144609026

IUPAC4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1ccccc1n2-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C31H28N2O/c1-31(2)26-16-11-21-7-3-4-8-24(21)28(26)30-29(31)25-9-5-6-10-27(25)33(30)23-14-12-22(13-15-23)32-17-19-34-20-18-32/h3-16H,17-20H2,1-2H3
InChIKeyYMEQVSMJYIOPGV-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.93
Rot. Bonds2

About 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine

4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine (PubChem CID 144609026) has the molecular formula C31H28N2O and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine
PubChem CID144609026
Molecular FormulaC31H28N2O
Molecular Weight444.58 g/mol
Exact Mass444.22
IUPAC Name4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine
SMILESCC1(C)c2ccc3ccccc3c2-c2c1c1ccccc1n2-c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C31H28N2O/c1-31(2)26-16-11-21-7-3-4-8-24(21)28(26)30-29(31)25-9-5-6-10-27(25)33(30)23-14-12-22(13-15-23)32-17-19-34-20-18-32/h3-16H,17-20H2,1-2H3
InChIKeyYMEQVSMJYIOPGV-UHFFFAOYSA-N
XLogP6.93
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609127
11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 160864403
3-(2,4-diphenylpyrimidin-5-yl)-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609327
12,12-dimethyl-15-(1-phenylbenzimidazol-2-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122464575
10,10-dimethyl-5-(4-methylphenyl)indeno[1,2-b]indole
CID 144549130
14,14-dimethyl-9-(1-phenylbenzimidazol-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 122464578
N,N-diethyl-1-(4-morpholin-4-ylphenyl)naphthalen-2-amine
CID 134959259
13,15-di(carbazol-9-yl)-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129129121
1-[(4-morpholin-4-ylphenyl)iminomethyl]naphthalen-2-ol
CID 790983
N-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-11,11-dimethyl-N,3-diphenyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaen-6-amine
CID 134392953
3-[9-(7,7-dimethylbenzo[c]fluoren-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118487722
7,7-dimethyl-9-morpholin-4-ylbenzo[c]fluoren-5-ol
CID 67130527

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine (CID 144609026) is 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine is CC1(C)c2ccc3ccccc3c2-c2c1c1ccccc1n2-c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine?
The InChIKey is YMEQVSMJYIOPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O/c1-31(2)26-16-11-21-7-3-4-8-24(21)28(26)30-29(31)25-9-5-6-10-27(25)33(30)23-14-12-22(13-15-23)32-17-19-34-20-18-32/h3-16H,17-20H2,1-2H3.
What are the key properties of 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine?
4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine has a molecular weight of 444.58 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine is sourced from PubChem (CID 144609026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).