6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide

C26H33N3O3 — CID 143014502

IUPAC6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](C)C1)c1ccccc1)O2
InChIInChI=1S/C26H33N3O3/c1-18-13-14-29(16-18)17-23(20-7-5-4-6-8-20)28(3)26(31)25-11-9-21-15-22(27-19(2)30)10-12-24(21)32-25/h4-8,10,12,15,18,23,25H,9,11,13-14,16-17H2,1-3H3,(H,27,30)/t18-,23+,25?/m0/s1
InChIKeyXUTRNOHYHKXQGK-UTUDTCQOSA-N
MW435.57 g/mol
LogP3.88
Rot. Bonds6

About 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide

6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 143014502) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID143014502
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](C)C1)c1ccccc1)O2
InChIInChI=1S/C26H33N3O3/c1-18-13-14-29(16-18)17-23(20-7-5-4-6-8-20)28(3)26(31)25-11-9-21-15-22(27-19(2)30)10-12-24(21)32-25/h4-8,10,12,15,18,23,25H,9,11,13-14,16-17H2,1-3H3,(H,27,30)/t18-,23+,25?/m0/s1
InChIKeyXUTRNOHYHKXQGK-UTUDTCQOSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-(propylsulfinylamino)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014438
6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014493
ethane;methyl N-[[2-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-methylcarbamoyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 143014465
5-(dimethylsulfamoyl)-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 22177137
(2S)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 23567132
ethyl 6-acetamido-3,4-dihydro-2H-chromene-2-carboxylate
CID 22471902
N-[3-[1-hydroxy-2-(4-methylpiperidin-1-yl)ethyl]phenyl]acetamide
CID 82216344
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-7-(methanesulfonamido)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 143014417
3-(3-methylpyrrolidin-1-yl)-2-phenylpropanoic acid
CID 63067114
1-(2,2-diphenylethyl)-3-methylpyrrolidine
CID 22949855
ethyl 2-(6-acetamido-3,4-dihydro-2H-chromen-2-yl)acetate
CID 11391771
azane;bicyclo[3.1.0]hexa-1(6),2,4-triene;N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 19746392

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 143014502) is 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide is CC(=O)Nc1ccc2c(c1)CCC(C(=O)N(C)[C@H](CN1CC[C@H](C)C1)c1ccccc1)O2.
What is the InChIKey of 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is XUTRNOHYHKXQGK-UTUDTCQOSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18-13-14-29(16-18)17-23(20-7-5-4-6-8-20)28(3)26(31)25-11-9-21-15-22(27-19(2)30)10-12-24(21)32-25/h4-8,10,12,15,18,23,25H,9,11,13-14,16-17H2,1-3H3,(H,27,30)/t18-,23+,25?/m0/s1.
What are the key properties of 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide?
6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-N-methyl-N-[(1S)-2-[(3S)-3-methylpyrrolidin-1-yl]-1-phenylethyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 143014502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).