(4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C29H45N5O3 — CID 168910710

About (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910710) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

• Compound Name: (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
• PubChem CID: 168910710
• Molecular Formula: C29H45N5O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.35
• IUPAC Name: (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
• SMILES: CNCCCC(C)[C@H](C)Oc1cc([C@H]2CCN(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
• InChI: InChI=1S/C29H45N5O3/c1-19(9-8-15-31-3)20(2)37-25-17-23(21-12-16-34(4)18-21)32-28(33-25)26(30)22-10-7-14-29(27(22)36)13-6-5-11-24(29)35/h17,19-21,31H,5-16,18,30H2,1-4H3/b26-22-/t19?,20-,21-,29+/m0/s1
• InChIKey: PFKGSUPZKARNBC-PUHRALIGSA-N
• XLogP: 3.85
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?

The IUPAC name of (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910710) is (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

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

The canonical SMILES for (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CNCCCC(C)[C@H](C)Oc1cc([C@H]2CCN(C)C2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.

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

The InChIKey is PFKGSUPZKARNBC-PUHRALIGSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-19(9-8-15-31-3)20(2)37-25-17-23(21-12-16-34(4)18-21)32-28(33-25)26(30)22-10-7-14-29(27(22)36)13-6-5-11-24(29)35/h17,19-21,31H,5-16,18,30H2,1-4H3/b26-22-/t19?,20-,21-,29+/m0/s1.

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

(4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 511.71 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6R)-4-[amino-[4-[(2S)-3-methyl-6-(methylamino)hexan-2-yl]oxy-6-[(3S)-1-methylpyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).