N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide

C28H30N2O3 — CID 139630395

IUPACN-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide
SMILESCOc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C28H30N2O3/c1-29(24(19-30-17-7-8-18-30)20-13-15-21(32-2)16-14-20)28(31)27-22-9-3-5-11-25(22)33-26-12-6-4-10-23(26)27/h3-6,9-16,24,27H,7-8,17-19H2,1-2H3/t24-/m1/s1
InChIKeyMSLNVTGLZQGZER-XMMPIXPASA-N
MW442.56 g/mol
LogP5.23
Rot. Bonds6

About N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide

N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide (PubChem CID 139630395) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide
PubChem CID139630395
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide
SMILESCOc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C28H30N2O3/c1-29(24(19-30-17-7-8-18-30)20-13-15-21(32-2)16-14-20)28(31)27-22-9-3-5-11-25(22)33-26-12-6-4-10-23(26)27/h3-6,9-16,24,27H,7-8,17-19H2,1-2H3/t24-/m1/s1
InChIKeyMSLNVTGLZQGZER-XMMPIXPASA-N
XLogP5.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide (CID 139630395) is N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide is COc1ccc([C@@H](CN2CCCC2)N(C)C(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide?
The InChIKey is MSLNVTGLZQGZER-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N2O3/c1-29(24(19-30-17-7-8-18-30)20-13-15-21(32-2)16-14-20)28(31)27-22-9-3-5-11-25(22)33-26-12-6-4-10-23(26)27/h3-6,9-16,24,27H,7-8,17-19H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide?
N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N-methyl-9H-xanthene-9-carboxamide is sourced from PubChem (CID 139630395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).