N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

C28H30N2O3 — CID 42319174

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
SMILESO=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@H]1OCCc2ccccc21
InChIInChI=1S/C28H30N2O3/c31-26(29-19-25-24-11-4-2-7-21(24)14-17-33-25)12-15-28(16-13-27(32)30-28)18-22-9-5-8-20-6-1-3-10-23(20)22/h1-11,25H,12-19H2,(H,29,31)(H,30,32)/t25-,28+/m1/s1
InChIKeyQCXBMFQFPLBOQA-NAKRPHOHSA-N
MW442.56 g/mol
LogP4.24
Rot. Bonds7

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 42319174) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
PubChem CID42319174
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
SMILESO=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@H]1OCCc2ccccc21
InChIInChI=1S/C28H30N2O3/c31-26(29-19-25-24-11-4-2-7-21(24)14-17-33-25)12-15-28(16-13-27(32)30-28)18-22-9-5-8-20-6-1-3-10-23(20)22/h1-11,25H,12-19H2,(H,29,31)(H,30,32)/t25-,28+/m1/s1
InChIKeyQCXBMFQFPLBOQA-NAKRPHOHSA-N
XLogP4.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide (CID 42319174) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide is O=C(CC[C@@]1(Cc2cccc3ccccc23)CCC(=O)N1)NC[C@H]1OCCc2ccccc21.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is QCXBMFQFPLBOQA-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H30N2O3/c31-26(29-19-25-24-11-4-2-7-21(24)14-17-33-25)12-15-28(16-13-27(32)30-28)18-22-9-5-8-20-6-1-3-10-23(20)22/h1-11,25H,12-19H2,(H,29,31)(H,30,32)/t25-,28+/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 442.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-[(2R)-2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42319174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).