N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide

C20H22N6O2 — CID 95713181

IUPACN-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide
SMILESO=C(CCCn1cnnn1)N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1
InChIInChI=1S/C20H22N6O2/c27-19(9-4-10-26-14-21-23-24-26)22-17-11-20(28)25(13-17)12-16-7-3-6-15-5-1-2-8-18(15)16/h1-3,5-8,14,17H,4,9-13H2,(H,22,27)/t17-/m0/s1
InChIKeyDVJHPHKPGMAABT-KRWDZBQOSA-N
MW378.44 g/mol
LogP1.52
Rot. Bonds7

About N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide

N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide (PubChem CID 95713181) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide
PubChem CID95713181
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC NameN-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide
SMILESO=C(CCCn1cnnn1)N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1
InChIInChI=1S/C20H22N6O2/c27-19(9-4-10-26-14-21-23-24-26)22-17-11-20(28)25(13-17)12-16-7-3-6-15-5-1-2-8-18(15)16/h1-3,5-8,14,17H,4,9-13H2,(H,22,27)/t17-/m0/s1
InChIKeyDVJHPHKPGMAABT-KRWDZBQOSA-N
XLogP1.52
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide?
The IUPAC name of N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide (CID 95713181) is N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide.
What is the SMILES notation for N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide?
The canonical SMILES for N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide is O=C(CCCn1cnnn1)N[C@H]1CC(=O)N(Cc2cccc3ccccc23)C1.
What is the InChIKey of N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide?
The InChIKey is DVJHPHKPGMAABT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N6O2/c27-19(9-4-10-26-14-21-23-24-26)22-17-11-20(28)25(13-17)12-16-7-3-6-15-5-1-2-8-18(15)16/h1-3,5-8,14,17H,4,9-13H2,(H,22,27)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide?
N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide has a molecular weight of 378.44 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-4-(tetrazol-1-yl)butanamide is sourced from PubChem (CID 95713181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).