(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

About (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (PubChem CID 42164968) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name	(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
PubChem CID	42164968
Molecular Formula	C25H29N5O5
Molecular Weight	479.54 g/mol
Exact Mass	479.22
IUPAC Name	(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione
SMILES	CC[C@@]1(C2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
InChI	InChI=1S/C25H29N5O5/c1-2-25(17-7-9-29(10-8-17)22(31)19-12-18(27-28-19)16-4-5-16)23(32)30(24(33)26-25)13-15-3-6-20-21(11-15)35-14-34-20/h3,6,11-12,16-17H,2,4-5,7-10,13-14H2,1H3,(H,26,33)(H,27,28)/t25-/m0/s1
InChIKey	XPEDLVRRIHCOEY-VWLOTQADSA-N
XLogP	2.77
TPSA	116.86 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione (CID 42164968) is (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is CC[C@@]1(C2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

The InChIKey is XPEDLVRRIHCOEY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-2-25(17-7-9-29(10-8-17)22(31)19-12-18(27-28-19)16-4-5-16)23(32)30(24(33)26-25)13-15-3-6-20-21(11-15)35-14-34-20/h3,6,11-12,16-17H,2,4-5,7-10,13-14H2,1H3,(H,26,33)(H,27,28)/t25-/m0/s1.

What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione?

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione has a molecular weight of 479.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-[1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-ethylimidazolidine-2,4-dione is sourced from PubChem (CID 42164968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).