N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide

C28H28N2O — CID 86758576

IUPACN-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide
SMILESO=C(N[C@H]1CCN(CCc2ccccc2)C1)C1=c2ccccc2=CC=C2CC=CC=C21
InChIInChI=1S/C28H28N2O/c31-28(29-24-17-19-30(20-24)18-16-21-8-2-1-3-9-21)27-25-12-6-4-10-22(25)14-15-23-11-5-7-13-26(23)27/h1-10,12-15,24H,11,16-20H2,(H,29,31)/t24-/m0/s1
InChIKeySJCHONLJCNFWEF-DEOSSOPVSA-N
MW408.55 g/mol
LogP2.88
Rot. Bonds5

About N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide

N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide (PubChem CID 86758576) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide
PubChem CID86758576
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC NameN-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide
SMILESO=C(N[C@H]1CCN(CCc2ccccc2)C1)C1=c2ccccc2=CC=C2CC=CC=C21
InChIInChI=1S/C28H28N2O/c31-28(29-24-17-19-30(20-24)18-16-21-8-2-1-3-9-21)27-25-12-6-4-10-22(25)14-15-23-11-5-7-13-26(23)27/h1-10,12-15,24H,11,16-20H2,(H,29,31)/t24-/m0/s1
InChIKeySJCHONLJCNFWEF-DEOSSOPVSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide with MolForge

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Related Compounds

N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1H-fluorene-9-carboxamide
CID 70173377
2-[1-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaenyloxy)ethyl]pyrrolidin-3-yl]acetic acid
CID 19696744
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]pyridine-4-carboxamide
CID 25460236
N-[1-(2-phenylethyl)pyrrolidin-3-yl]-9H-fluorene-9-carboxamide
CID 22888133
N-methyl-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]acetamide
CID 61212881
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethanol
CID 61212508
N-[1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-yl]benzamide
CID 21413261
3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
N-[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]benzamide
CID 21413251
(5S)-N-[1-(2-phenylethyl)pyrrolidin-3-yl]-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
CID 22888066

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide?
The IUPAC name of N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide (CID 86758576) is N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide is O=C(N[C@H]1CCN(CCc2ccccc2)C1)C1=c2ccccc2=CC=C2CC=CC=C21.
What is the InChIKey of N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide?
The InChIKey is SJCHONLJCNFWEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28N2O/c31-28(29-24-17-19-30(20-24)18-16-21-8-2-1-3-9-21)27-25-12-6-4-10-22(25)14-15-23-11-5-7-13-26(23)27/h1-10,12-15,24H,11,16-20H2,(H,29,31)/t24-/m0/s1.
What are the key properties of N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide?
N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,13-heptaene-2-carboxamide is sourced from PubChem (CID 86758576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).