ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

About ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 171849862) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Name	ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID	171849862
Molecular Formula	C25H37N5O3
Molecular Weight	455.60 g/mol
Exact Mass	455.29
IUPAC Name	ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
SMILES	CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4C(=O)/C(C)=C\N(C)C)CC3)C2)C1
InChI	InChI=1S/C25H37N5O3/c1-5-33-24(32)30-17-25(18-30)9-8-20(15-25)28-11-13-29(14-12-28)23-21(7-6-10-26-23)22(31)19(2)16-27(3)4/h6-7,10,16,20H,5,8-9,11-15,17-18H2,1-4H3/b19-16-/t20-/m1/s1
InChIKey	QIZCWLAOOWQIOG-XWMMGPHDSA-N
XLogP	2.86
TPSA	69.22 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 171849862) is ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4ncccc4C(=O)/C(C)=C\N(C)C)CC3)C2)C1.

What is the InChIKey of ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is QIZCWLAOOWQIOG-XWMMGPHDSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-5-33-24(32)30-17-25(18-30)9-8-20(15-25)28-11-13-29(14-12-28)23-21(7-6-10-26-23)22(31)19(2)16-27(3)4/h6-7,10,16,20H,5,8-9,11-15,17-18H2,1-4H3/b19-16-/t20-/m1/s1.

What are the key properties of ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-[4-[3-[(Z)-3-(dimethylamino)-2-methylprop-2-enoyl]-2-pyridinyl]piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171849862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).