(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C27H38N4O4 — CID 174070805

About (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174070805) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

• Compound Name: (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
• PubChem CID: 174070805
• Molecular Formula: C27H38N4O4
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.29
• IUPAC Name: (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
• SMILES: C[C@H](Oc1cc([C@@H]2CCOC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C27H38N4O4/c1-17(21-8-6-13-31(21)2)35-23-15-20(18-10-14-34-16-18)29-26(30-23)24(28)19-7-5-12-27(25(19)33)11-4-3-9-22(27)32/h15,17-18,21H,3-14,16,28H2,1-2H3/t17-,18+,21-,27+/m0/s1
• InChIKey: MYYHJSZKBOPQHI-WAOBDTSCSA-N
• XLogP: 3.39
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The IUPAC name of (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174070805) is (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

What is the SMILES notation for (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The canonical SMILES for (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@H](Oc1cc([C@@H]2CCOC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C.

What is the InChIKey of (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The InChIKey is MYYHJSZKBOPQHI-WAOBDTSCSA-N. The full InChI is InChI=1S/C27H38N4O4/c1-17(21-8-6-13-31(21)2)35-23-15-20(18-10-14-34-16-18)29-26(30-23)24(28)19-7-5-12-27(25(19)33)11-4-3-9-22(27)32/h15,17-18,21H,3-14,16,28H2,1-2H3/t17-,18+,21-,27+/m0/s1.

What are the key properties of (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 482.63 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).