N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline

C39H36N2O — CID 20721541

IUPACN,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccn(C)c5c3O2)-c2ccccc2C42CC3CCC2C3)cc1
InChIInChI=1S/C39H36N2O/c1-40(2)29-17-15-27(16-18-29)39(26-9-5-4-6-10-26)21-19-32-35-34(31-20-22-41(3)36(31)37(32)42-39)30-11-7-8-12-33(30)38(35)24-25-13-14-28(38)23-25/h4-12,15-22,25,28H,13-14,23-24H2,1-3H3
InChIKeyFZSYMYBGRZGOER-UHFFFAOYSA-N
MW548.73 g/mol
LogP8.68
Rot. Bonds3

About N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline

N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline (PubChem CID 20721541) has the molecular formula C39H36N2O and a molecular weight of 548.73 g/mol. Its IUPAC name is N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline
PubChem CID20721541
Molecular FormulaC39H36N2O
Molecular Weight548.73 g/mol
Exact Mass548.28
IUPAC NameN,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline
SMILESCN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccn(C)c5c3O2)-c2ccccc2C42CC3CCC2C3)cc1
InChIInChI=1S/C39H36N2O/c1-40(2)29-17-15-27(16-18-29)39(26-9-5-4-6-10-26)21-19-32-35-34(31-20-22-41(3)36(31)37(32)42-39)30-11-7-8-12-33(30)38(35)24-25-13-14-28(38)23-25/h4-12,15-22,25,28H,13-14,23-24H2,1-3H3
InChIKeyFZSYMYBGRZGOER-UHFFFAOYSA-N
XLogP8.68
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline with MolForge

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Related Compounds

8-(2-Methoxyphenyl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2(10),3(7),5,8-tetraene
CID 51360674
5-Fluoro-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrano[3,2-h]quinoline]
CID 19083939
2-N',5-N'-bis[4-(2-fluorophenyl)phenyl]-6',6'-dimethyl-2-N',5-N'-diphenylspiro[chromeno[3,2-b]pyridine-10,12'-indeno[1,2-b]fluorene]-2',5'-diamine
CID 124097903
5-[(4bS,8aR)-4b-fluoro-8a-methyl-9-naphthalen-2-ylcarbazol-3-yl]-12-[4-(2-methylphenyl)phenyl]-6b,10a-dihydro-[1]benzofuro[2,3-a]carbazole
CID 135191675
25-(4-Fluorophenyl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]
CID 145764207
13-(4-Fluorophenyl)spiro[chromeno[2,3-a]carbazole-7,9'-fluorene]
CID 145764375
25-(4-Fluorophenyl)spiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.016,21]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20,22-undecaene-10,9'-fluorene]
CID 145764403
N,15-bis[4-(2-fluorophenyl)phenyl]-8-methyl-N-phenylspiro[15-azaheptacyclo[14.10.1.02,7.08,27.09,14.017,25.018,23]heptacosa-1(26),2,4,6,9,11,13,16(27),17(25),18(23),19,21-dodecaene-24,10'-chromeno[3,2-b]pyridine]-21-amine
CID 147203604
25-(4-Fluorophenyl)-16-methylspiro[3-oxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosa-1(14),2(11),4,6,8,12,15(24),18,20,22-decaene-10,9'-fluorene]
CID 163756833
10-[10-[1-Fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine
CID 164819119
3-(10,18-Difluoro-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl)-9-phenylcarbazole
CID 168851710
3-[21,21-Dimethyl-5-phenyl-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]-9-phenylcarbazole
CID 169307227

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline (CID 20721541) is N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline is CN(C)c1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccn(C)c5c3O2)-c2ccccc2C42CC3CCC2C3)cc1.
What is the InChIKey of N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline?
The InChIKey is FZSYMYBGRZGOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O/c1-40(2)29-17-15-27(16-18-29)39(26-9-5-4-6-10-26)21-19-32-35-34(31-20-22-41(3)36(31)37(32)42-39)30-11-7-8-12-33(30)38(35)24-25-13-14-28(38)23-25/h4-12,15-22,25,28H,13-14,23-24H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline?
N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline has a molecular weight of 548.73 g/mol, XLogP of 8.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(5-methyl-9-phenylspiro[8-oxa-5-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1,3,6,10,12,15,17,19-octaene-14,2'-bicyclo[2.2.1]heptane]-9-yl)aniline is sourced from PubChem (CID 20721541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).