N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide

C27H28N2O2 — CID 67673330

IUPACN-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide
SMILESCN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-28(23(19-29-17-9-10-18-29)20-11-3-2-4-12-20)27(30)26-21-13-5-7-15-24(21)31-25-16-8-6-14-22(25)26/h2-8,11-16,23,26H,9-10,17-19H2,1H3/t23-/m1/s1
InChIKeyQLKKDAYUDGXYRC-HSZRJFAPSA-N
MW412.53 g/mol
LogP5.22
Rot. Bonds5

About N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide

N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide (PubChem CID 67673330) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide
PubChem CID67673330
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC NameN-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide
SMILESCN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CCCC1)c1ccccc1
InChIInChI=1S/C27H28N2O2/c1-28(23(19-29-17-9-10-18-29)20-11-3-2-4-12-20)27(30)26-21-13-5-7-15-24(21)31-25-16-8-6-14-22(25)26/h2-8,11-16,23,26H,9-10,17-19H2,1H3/t23-/m1/s1
InChIKeyQLKKDAYUDGXYRC-HSZRJFAPSA-N
XLogP5.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide
CID 139630395
N-[(1S)-1-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
CID 67674198
N-[(1S)-1-(4-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
CID 67674391
N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
2,2,2-trifluoro-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 11779548
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
N,1-dimethyl-5-oxo-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]pyrrolidine-3-carboxamide
CID 86268865
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]acetamide
CID 86268866
N-[(1S)-1-(2,4-difluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-xanthene-9-carboxamide
CID 67673450
6-(dimethylaminosulfanyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143014493
N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methyl-3,4-dihydro-2H-chromene-4-carboxamide
CID 22177100

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide (CID 67673330) is N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide is CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](CN1CCCC1)c1ccccc1.
What is the InChIKey of N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide?
The InChIKey is QLKKDAYUDGXYRC-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-28(23(19-29-17-9-10-18-29)20-11-3-2-4-12-20)27(30)26-21-13-5-7-15-24(21)31-25-16-8-6-14-22(25)26/h2-8,11-16,23,26H,9-10,17-19H2,1H3/t23-/m1/s1.
What are the key properties of N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide?
N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 67673330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).