N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

C39H46N2O3 — CID 21046778

IUPACN-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(Cc3ccc(O)cc3)C3CCN(Cc4ccccc4)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C39H46N2O3/c1-27-21-34-35(39(4,5)19-18-38(34,2)3)23-30(27)22-33-15-16-36(44-33)37(43)41(25-29-11-13-32(42)14-12-29)31-17-20-40(26-31)24-28-9-7-6-8-10-28/h6-16,21,23,31,42H,17-20,22,24-26H2,1-5H3
InChIKeyPWSZCGWLIGAYKO-UHFFFAOYSA-N
MW590.81 g/mol
LogP8.15
Rot. Bonds8

About N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide

N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (PubChem CID 21046778) has the molecular formula C39H46N2O3 and a molecular weight of 590.81 g/mol. Its IUPAC name is N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
PubChem CID21046778
Molecular FormulaC39H46N2O3
Molecular Weight590.81 g/mol
Exact Mass590.35
IUPAC NameN-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N(Cc3ccc(O)cc3)C3CCN(Cc4ccccc4)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C39H46N2O3/c1-27-21-34-35(39(4,5)19-18-38(34,2)3)23-30(27)22-33-15-16-36(44-33)37(43)41(25-29-11-13-32(42)14-12-29)31-17-20-40(26-31)24-28-9-7-6-8-10-28/h6-16,21,23,31,42H,17-20,22,24-26H2,1-5H3
InChIKeyPWSZCGWLIGAYKO-UHFFFAOYSA-N
XLogP8.15
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-N-[(1S)-1-phenylethyl]furan-2-carboxamide
CID 58696882
N-benzyl-N-(2-morpholin-4-ylethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048292
ethyl 2-[benzyl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]amino]acetate
CID 21046510
N,N-bis(2-hydroxyethyl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21048436
(3-methylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045568
(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045697
N-[(2-chlorophenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047293
N-(1-benzylbenzimidazol-2-yl)-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21046769
N-[(3,4-dichlorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047542
N-[2-(benzylcarbamoyl)phenyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide
CID 21047255
1-benzyl-1-(1-benzylpyrrolidin-3-yl)-3-[(4-methylphenyl)methyl]urea
CID 68753049
(2S)-1-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carbonyl]pyrrolidine-2-carboxamide
CID 58696940

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide (CID 21046778) is N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is Cc1cc2c(cc1Cc1ccc(C(=O)N(Cc3ccc(O)cc3)C3CCN(Cc4ccccc4)C3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
The InChIKey is PWSZCGWLIGAYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O3/c1-27-21-34-35(39(4,5)19-18-38(34,2)3)23-30(27)22-33-15-16-36(44-33)37(43)41(25-29-11-13-32(42)14-12-29)31-17-20-40(26-31)24-28-9-7-6-8-10-28/h6-16,21,23,31,42H,17-20,22,24-26H2,1-5H3.
What are the key properties of N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide?
N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide has a molecular weight of 590.81 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrrolidin-3-yl)-N-[(4-hydroxyphenyl)methyl]-5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21046778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).