N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline

C49H44N2 — CID 118449554

IUPACN-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline
SMILESCC[C@@](C)(c1ccccc1)C(Nc1ccccc1)n1c2ccccc2c2c3c(ccc21)C(c1ccccc1)(c1ccccc1)C1=C3C=CC(C)C1
InChIInChI=1S/C49H44N2/c1-4-48(3,35-19-9-5-10-20-35)47(50-38-25-15-8-16-26-38)51-43-28-18-17-27-40(43)46-44(51)32-31-41-45(46)39-30-29-34(2)33-42(39)49(41,36-21-11-6-12-22-36)37-23-13-7-14-24-37/h5-32,34,47,50H,4,33H2,1-3H3/t34?,47?,48-/m0/s1
InChIKeyPNQGCQXLMXXZRL-YERSAQERSA-N
MW660.91 g/mol
LogP12.47
Rot. Bonds8

About N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline

N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline (PubChem CID 118449554) has the molecular formula C49H44N2 and a molecular weight of 660.91 g/mol. Its IUPAC name is N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline.

Molecular Properties

Compound NameN-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline
PubChem CID118449554
Molecular FormulaC49H44N2
Molecular Weight660.91 g/mol
Exact Mass660.35
IUPAC NameN-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline
SMILESCC[C@@](C)(c1ccccc1)C(Nc1ccccc1)n1c2ccccc2c2c3c(ccc21)C(c1ccccc1)(c1ccccc1)C1=C3C=CC(C)C1
InChIInChI=1S/C49H44N2/c1-4-48(3,35-19-9-5-10-20-35)47(50-38-25-15-8-16-26-38)51-43-28-18-17-27-40(43)46-44(51)32-31-41-45(46)39-30-29-34(2)33-42(39)49(41,36-21-11-6-12-22-36)37-23-13-7-14-24-37/h5-32,34,47,50H,4,33H2,1-3H3/t34?,47?,48-/m0/s1
InChIKeyPNQGCQXLMXXZRL-YERSAQERSA-N
XLogP12.47
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline?
The IUPAC name of N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline (CID 118449554) is N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline.
What is the SMILES notation for N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline?
The canonical SMILES for N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline is CC[C@@](C)(c1ccccc1)C(Nc1ccccc1)n1c2ccccc2c2c3c(ccc21)C(c1ccccc1)(c1ccccc1)C1=C3C=CC(C)C1.
What is the InChIKey of N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline?
The InChIKey is PNQGCQXLMXXZRL-YERSAQERSA-N. The full InChI is InChI=1S/C49H44N2/c1-4-48(3,35-19-9-5-10-20-35)47(50-38-25-15-8-16-26-38)51-43-28-18-17-27-40(43)46-44(51)32-31-41-45(46)39-30-29-34(2)33-42(39)49(41,36-21-11-6-12-22-36)37-23-13-7-14-24-37/h5-32,34,47,50H,4,33H2,1-3H3/t34?,47?,48-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline?
N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline has a molecular weight of 660.91 g/mol, XLogP of 12.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-1-(17-methyl-14,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaen-9-yl)-2-phenylbutyl]aniline is sourced from PubChem (CID 118449554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).